Entering Gaussian System, Link 0=g03 Input=Ag5m1.gjf Output=Ag5m1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-12535.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 12536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32L-G03RevD.01 13-Oct-2005 15-Jan-2008 ****************************************** %chk=Ag5m1.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- # B3LYP/LANL2DZ opt(VeryTight) SCF=Tight Int=FineGrid nosymm Freq=Rama n ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,26=3,38=1/1,3; 2/9=110,15=1,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4//1; 5/5=2,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=4/1,2,3; 4/5=5,16=3/1; 5/5=2,32=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ Ag5 -1 ------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Ag Ag 1 r1 Ag 1 r2 2 a1 Ag 1 r3 2 a2 3 b1 0 Ag 1 r4 2 a3 3 b2 0 Variables: r1 2.73108 r2 2.92604 r3 2.92604 r4 2.73073 a1 61.86028 a2 117.46142 a3 179.37242 b1 0. b2 -0.00079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7311 estimate D2E/DX2 ! ! R2 R(1,3) 2.926 estimate D2E/DX2 ! ! R3 R(1,4) 2.926 estimate D2E/DX2 ! ! R4 R(1,5) 2.7307 estimate D2E/DX2 ! ! R5 R(2,3) 2.9125 estimate D2E/DX2 ! ! R6 R(3,4) 2.7294 estimate D2E/DX2 ! ! R7 R(4,5) 2.9145 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.4614 estimate D2E/DX2 ! ! A2 A(3,1,5) 117.5121 estimate D2E/DX2 ! ! A3 A(2,3,4) 117.9775 estimate D2E/DX2 ! ! A4 A(3,4,5) 117.9494 estimate D2E/DX2 ! ! A5 L(2,1,5,-2,-1) 180.6276 estimate D2E/DX2 ! ! A6 L(2,1,5,-1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,3,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 47 0 0.000000 0.000000 2.731079 3 47 0 2.580184 0.000000 1.379989 4 47 0 2.596339 0.000000 -1.349347 5 47 0 0.029910 0.000000 -2.730566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.731079 0.000000 3 Ag 2.926042 2.912524 0.000000 4 Ag 2.926040 4.836409 2.729384 0.000000 5 Ag 2.730729 5.461727 4.837412 2.914502 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group CS[SG(Ag5)] Deg. of freedom 7 Full point group CS Rotational constants (GHZ): 0.5925848 0.2536138 0.1776033 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5723356960 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.52D-02 ExpMax= 6.55D+00 ExpMxC= 6.55D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -729.058265631 A.U. after 15 cycles Convg = 0.8904D-08 -V/T = 3.7013 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46445 -3.45540 -3.45538 -3.45457 -3.45434 Alpha occ. eigenvalues -- -2.10540 -2.10252 -2.10151 -2.09601 -2.09579 Alpha occ. eigenvalues -- -2.09520 -2.09342 -2.09335 -2.09294 -2.09208 Alpha occ. eigenvalues -- -2.09187 -2.09185 -2.09136 -2.09124 -2.09107 Alpha occ. eigenvalues -- -0.22937 -0.22017 -0.21497 -0.20804 -0.20651 Alpha occ. eigenvalues -- -0.20326 -0.20116 -0.19458 -0.19283 -0.18553 Alpha occ. eigenvalues -- -0.18517 -0.18377 -0.18309 -0.17673 -0.17528 Alpha occ. eigenvalues -- -0.17376 -0.17281 -0.17172 -0.17085 -0.16830 Alpha occ. eigenvalues -- -0.16708 -0.16452 -0.16013 -0.15612 -0.15555 Alpha occ. eigenvalues -- -0.11707 -0.06011 -0.02413 Alpha virt. eigenvalues -- 0.04268 0.05121 0.07434 0.08961 0.09183 Alpha virt. eigenvalues -- 0.10439 0.10853 0.11844 0.12479 0.13379 Alpha virt. eigenvalues -- 0.13688 0.13752 0.14481 0.14594 0.15979 Alpha virt. eigenvalues -- 0.16183 0.17648 0.19408 0.19447 0.20600 Alpha virt. eigenvalues -- 0.20657 0.21473 0.22970 0.23817 0.26990 Alpha virt. eigenvalues -- 0.27221 0.29330 0.32155 0.34508 0.35447 Alpha virt. eigenvalues -- 0.37759 0.44738 0.58365 0.62215 0.63294 Alpha virt. eigenvalues -- 0.64641 0.68587 0.69051 0.71149 0.72237 Alpha virt. eigenvalues -- 0.76467 0.77001 0.77161 0.83349 0.84656 Alpha virt. eigenvalues -- 0.87541 0.90514 0.91152 0.92341 0.92419 Alpha virt. eigenvalues -- 0.93485 0.96779 0.97865 1.01174 1.02573 Alpha virt. eigenvalues -- 1.09157 1.10726 1.17146 1.45407 1.58578 Alpha virt. eigenvalues -- 1.86643 2.01945 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.666864 0.184237 0.070975 0.070976 0.184251 2 Ag 0.184237 18.853077 0.117536 0.043968 0.020260 3 Ag 0.070975 0.117536 18.784843 0.174850 0.043921 4 Ag 0.070976 0.043968 0.174850 18.785031 0.117601 5 Ag 0.184251 0.020260 0.043921 0.117601 18.853033 Mulliken atomic charges: 1 1 Ag -0.177303 2 Ag -0.219078 3 Ag -0.192125 4 Ag -0.192426 5 Ag -0.219067 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.177303 2 Ag -0.219078 3 Ag -0.192125 4 Ag -0.192426 5 Ag -0.219067 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 2449.9682 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7393 Y= 0.0000 Z= -0.0269 Tot= 4.7394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.7727 YY= -109.5014 ZZ= -129.0995 XY= 0.0000 XZ= -0.0231 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9815 YY= 14.2899 ZZ= -5.3083 XY= 0.0000 XZ= -0.0231 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -413.9876 YYY= 0.0000 ZZZ= -2.0300 XYY= -113.5251 XXY= 0.0000 XXZ= -1.0997 XZZ= -111.5624 YZZ= 0.0000 YYZ= -0.6757 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2318.7742 YYYY= -177.2947 ZZZZ= -2822.4909 XXXY= 0.0000 XXXZ= 0.3364 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.8748 ZZZY= 0.0001 XXYY= -373.6888 XXZZ= -809.3306 YYZZ= -480.2539 XXYZ= 0.0000 YYXZ= 0.4960 ZZXY= 0.0000 N-N= 5.855723356960D+02 E-N=-2.751859059075D+03 KE= 2.698924687188D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000007489 0.000000001 0.000011991 2 47 -0.000034085 0.000000000 0.000008547 3 47 0.000033562 -0.000000001 -0.000010374 4 47 -0.000002762 0.000000001 -0.000018677 5 47 0.000010775 -0.000000001 0.000008513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034085 RMS 0.000014637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035601 RMS 0.000011233 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07991 R2 0.00000 0.05508 R3 0.00000 0.00000 0.05508 R4 0.00000 0.00000 0.00000 0.07997 R5 0.00000 0.00000 0.00000 0.00000 0.05644 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 0.08019 R7 0.00000 0.05623 A1 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 D1 A4 0.25000 A5 0.00000 0.25000 A6 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.00230 0.05707 0.06440 0.07346 0.07752 Eigenvalues --- 0.08303 0.09984 0.12951 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59737541D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16099 -0.00001 0.00000 -0.00005 -0.00005 5.16094 R2 5.52942 0.00000 0.00000 0.00007 0.00007 5.52948 R3 5.52941 0.00001 0.00000 0.00019 0.00019 5.52961 R4 5.16033 0.00000 0.00000 -0.00003 -0.00003 5.16030 R5 5.50387 0.00004 0.00000 0.00054 0.00054 5.50441 R6 5.15779 0.00001 0.00000 0.00005 0.00005 5.15783 R7 5.50761 -0.00001 0.00000 -0.00019 -0.00019 5.50742 A1 2.05009 0.00001 0.00000 0.00010 0.00010 2.05019 A2 2.05097 0.00000 0.00000 -0.00008 -0.00008 2.05090 A3 2.05910 0.00000 0.00000 -0.00004 -0.00004 2.05906 A4 2.05861 0.00000 0.00000 -0.00002 -0.00002 2.05859 A5 3.15255 0.00000 0.00000 -0.00004 -0.00004 3.15251 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000129 0.000004 NO Predicted change in Energy=-1.298684D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.000008 0.000000 0.000061 2 47 0 -0.000161 0.000000 2.731113 3 47 0 2.580288 0.000000 1.379915 4 47 0 2.596362 0.000000 -1.349446 5 47 0 0.029953 0.000000 -2.730488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.731052 0.000000 3 Ag 2.926076 2.912808 0.000000 4 Ag 2.926142 4.836620 2.729409 0.000000 5 Ag 2.730713 5.461684 4.837315 2.914400 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5925368 0.2536161 0.1776001 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5649946319 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265656 A.U. after 6 cycles Convg = 0.7993D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000004381 0.000000001 0.000012642 2 47 -0.000027306 -0.000000001 0.000005017 3 47 0.000027031 0.000000002 -0.000009146 4 47 -0.000004603 -0.000000002 -0.000013565 5 47 0.000009258 0.000000001 0.000005052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027306 RMS 0.000011777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028449 RMS 0.000009010 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.90D+00 RLast= 6.27D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07928 R2 0.00058 0.05460 R3 0.00182 -0.00119 0.05341 R4 -0.00048 0.00017 -0.00064 0.08075 R5 0.00507 -0.00370 -0.00736 -0.00024 0.03041 R6 0.00066 -0.00037 -0.00010 -0.00052 -0.00166 R7 -0.00178 0.00136 0.00305 -0.00018 0.01007 A1 0.00398 -0.00336 -0.00910 0.00169 -0.02714 A2 -0.00308 0.00266 0.00748 -0.00155 0.02190 A3 -0.00153 0.00134 0.00388 -0.00087 0.01120 A4 -0.00086 0.00062 0.00123 0.00005 0.00438 A5 -0.00149 0.00122 0.00317 -0.00050 0.00969 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 R6 R7 A1 A2 A3 R6 0.08041 R7 0.00082 0.05243 A1 -0.00299 0.00984 0.22652 A2 0.00253 -0.00787 0.01848 0.23551 A3 0.00134 -0.00400 0.00927 -0.00725 0.24639 A4 0.00027 -0.00170 0.00459 -0.00371 -0.00190 A5 0.00100 -0.00355 0.00864 -0.00683 -0.00344 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 D1 A4 0.24926 A5 -0.00164 0.24684 A6 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00230 Eigenvalues --- 0.00230 0.01341 0.05879 0.07363 0.07532 Eigenvalues --- 0.08290 0.10088 0.12743 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.68760. Iteration 1 RMS(Cart)= 0.00009742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16094 -0.00001 -0.00004 -0.00007 -0.00010 5.16084 R2 5.52948 0.00000 0.00005 -0.00004 0.00001 5.52949 R3 5.52961 0.00001 0.00013 -0.00003 0.00010 5.52970 R4 5.16030 0.00000 -0.00002 0.00004 0.00002 5.16032 R5 5.50441 0.00003 0.00037 0.00002 0.00039 5.50480 R6 5.15783 0.00000 0.00003 0.00000 0.00003 5.15786 R7 5.50742 -0.00001 -0.00013 -0.00004 -0.00017 5.50725 A1 2.05019 0.00001 0.00007 0.00002 0.00009 2.05028 A2 2.05090 0.00000 -0.00005 0.00000 -0.00005 2.05084 A3 2.05906 0.00000 -0.00003 -0.00001 -0.00004 2.05902 A4 2.05859 0.00000 -0.00001 0.00001 0.00000 2.05858 A5 3.15251 0.00000 -0.00003 -0.00001 -0.00004 3.15247 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.391876D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000002 0.000000 0.000123 2 47 0 -0.000284 -0.000004 2.731122 3 47 0 2.580365 0.000008 1.379861 4 47 0 2.596361 -0.000008 -1.349517 5 47 0 0.029988 0.000004 -2.730433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730999 0.000000 3 Ag 2.926081 2.913015 0.000000 4 Ag 2.926193 4.836753 2.729424 0.000000 5 Ag 2.730721 5.461640 4.837245 2.914310 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5925077 0.2536188 0.1775989 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5616578756 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265670 A.U. after 6 cycles Convg = 0.5501D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000003005 0.000000001 0.000009780 2 47 -0.000022727 0.000000029 0.000004863 3 47 0.000023085 -0.000000060 -0.000007886 4 47 -0.000005244 0.000000061 -0.000010240 5 47 0.000007891 -0.000000030 0.000003483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023085 RMS 0.000009821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023733 RMS 0.000007413 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.03D+00 RLast= 4.65D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07538 R2 -0.00111 0.05398 R3 0.00163 -0.00064 0.05668 R4 0.00075 0.00036 -0.00235 0.08132 R5 0.00862 -0.00128 -0.00267 -0.00381 0.03340 R6 0.00155 0.00023 0.00105 -0.00140 -0.00095 R7 -0.00423 0.00012 0.00203 0.00109 0.01107 A1 0.00861 -0.00146 -0.00951 0.00057 -0.03224 A2 -0.00266 0.00267 0.00659 -0.00120 0.02026 A3 -0.00444 0.00027 0.00475 -0.00049 0.01525 A4 0.00124 0.00116 -0.00063 0.00045 -0.00024 A5 -0.00481 -0.00008 0.00374 0.00016 0.01372 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00002 0.00002 0.00015 -0.00008 0.00023 R6 R7 A1 A2 A3 R6 0.08058 R7 0.00107 0.05113 A1 -0.00426 0.01293 0.22113 A2 0.00213 -0.00736 0.01815 0.23571 A3 0.00235 -0.00611 0.01253 -0.00721 0.24453 A4 -0.00087 0.00016 0.00248 -0.00340 -0.00094 A5 0.00200 -0.00583 0.01244 -0.00667 -0.00569 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00006 -0.00005 -0.00001 -0.00004 0.00003 A4 A5 A6 D1 A4 0.24931 A5 -0.00029 0.24417 A6 0.00000 0.00000 0.25000 D1 -0.00008 0.00002 0.00000 0.00231 Eigenvalues --- 0.00230 0.01256 0.05824 0.07320 0.07427 Eigenvalues --- 0.08302 0.10113 0.12455 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00025538 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16084 -0.00001 -0.00020 0.00002 -0.00018 5.16066 R2 5.52949 0.00000 0.00002 0.00001 0.00003 5.52952 R3 5.52970 0.00000 0.00019 -0.00004 0.00016 5.52986 R4 5.16032 0.00000 0.00003 0.00002 0.00005 5.16036 R5 5.50480 0.00002 0.00078 0.00004 0.00082 5.50562 R6 5.15786 0.00000 0.00006 -0.00001 0.00005 5.15792 R7 5.50725 -0.00001 -0.00034 -0.00001 -0.00035 5.50689 A1 2.05028 0.00001 0.00018 0.00001 0.00019 2.05047 A2 2.05084 0.00000 -0.00011 0.00000 -0.00011 2.05073 A3 2.05902 0.00000 -0.00008 -0.00001 -0.00009 2.05892 A4 2.05858 0.00000 -0.00001 0.00002 0.00001 2.05859 A5 3.15247 0.00000 -0.00008 -0.00001 -0.00008 3.15238 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00002 0.00000 0.00003 -0.00043 -0.00039 -0.00038 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000255 0.000004 NO Predicted change in Energy=-2.073277D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000028 0.000000 0.000245 2 47 0 -0.000535 0.000097 2.731148 3 47 0 2.580533 -0.000195 1.379753 4 47 0 2.596347 0.000195 -1.349654 5 47 0 0.030060 -0.000097 -2.730336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730903 0.000000 3 Ag 2.926097 2.913448 0.000000 4 Ag 2.926278 4.837018 2.729453 0.000000 5 Ag 2.730746 5.461570 4.837121 2.914123 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5924496 0.2536230 0.1775957 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5542594672 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265690 A.U. after 7 cycles Convg = 0.4014D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000000355 0.000000002 0.000004697 2 47 -0.000013208 -0.000000725 0.000003542 3 47 0.000014569 0.000001501 -0.000005087 4 47 -0.000006071 -0.000001512 -0.000003960 5 47 0.000005065 0.000000734 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014569 RMS 0.000005954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013871 RMS 0.000004418 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 9.43D-01 RLast= 1.04D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07518 R2 -0.00136 0.05379 R3 0.00034 -0.00116 0.05746 R4 0.00154 0.00071 -0.00239 0.08109 R5 0.00757 -0.00192 -0.00191 -0.00410 0.03169 R6 0.00119 0.00008 0.00139 -0.00150 -0.00086 R7 -0.00415 0.00018 0.00152 0.00141 0.01143 A1 0.00913 -0.00120 -0.00873 -0.00009 -0.03226 A2 -0.00222 0.00281 0.00626 -0.00116 0.01969 A3 -0.00526 0.00002 0.00495 -0.00026 0.01668 A4 0.00259 0.00150 -0.00172 0.00051 -0.00306 A5 -0.00538 -0.00030 0.00348 0.00054 0.01429 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00059 0.00002 -0.00142 0.00053 -0.00226 R6 R7 A1 A2 A3 R6 0.08069 R7 0.00099 0.05096 A1 -0.00413 0.01321 0.22038 A2 0.00197 -0.00710 0.01784 0.23582 A3 0.00259 -0.00678 0.01341 -0.00720 0.24390 A4 -0.00148 0.00130 0.00127 -0.00314 -0.00043 A5 0.00204 -0.00623 0.01313 -0.00653 -0.00633 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00056 0.00068 -0.00033 0.00042 -0.00023 A4 A5 A6 D1 A4 0.24941 A5 0.00044 0.24362 A6 0.00000 0.00000 0.25000 D1 0.00089 0.00004 0.00000 0.00324 Eigenvalues --- 0.00246 0.01188 0.05769 0.07272 0.07455 Eigenvalues --- 0.08318 0.10096 0.12445 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28132130D-08. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00101282 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16066 0.00000 -0.00036 -0.00013 -0.00050 5.16016 R2 5.52952 0.00000 0.00006 0.00005 0.00011 5.52963 R3 5.52986 0.00000 0.00032 0.00008 0.00040 5.53026 R4 5.16036 0.00000 0.00009 0.00007 0.00016 5.16052 R5 5.50562 0.00001 0.00164 0.00081 0.00244 5.50806 R6 5.15792 0.00000 0.00011 0.00002 0.00013 5.15805 R7 5.50689 -0.00001 -0.00071 -0.00037 -0.00107 5.50582 A1 2.05047 0.00000 0.00037 0.00018 0.00055 2.05101 A2 2.05073 0.00000 -0.00022 -0.00011 -0.00032 2.05041 A3 2.05892 0.00000 -0.00019 -0.00010 -0.00028 2.05864 A4 2.05859 0.00000 0.00002 0.00004 0.00006 2.05865 A5 3.15238 0.00000 -0.00017 -0.00008 -0.00025 3.15214 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00038 0.00000 -0.00079 0.00281 0.00202 0.00164 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001965 0.000006 NO RMS Displacement 0.001013 0.000004 NO Predicted change in Energy=-1.556297D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000107 0.000000 0.000598 2 47 0 -0.001273 -0.000422 2.731238 3 47 0 2.581038 0.000845 1.379432 4 47 0 2.596278 -0.000845 -1.350044 5 47 0 0.030283 0.000423 -2.730068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730641 0.000000 3 Ag 2.926157 2.914740 0.000000 4 Ag 2.926489 4.837782 2.729520 0.000000 5 Ag 2.730832 5.461397 4.836770 2.913554 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5922845 0.2536333 0.1775859 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5324795007 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265674 A.U. after 8 cycles Convg = 0.3401D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000007005 -0.000000007 -0.000008862 2 47 0.000014850 0.000003152 -0.000001902 3 47 -0.000010922 -0.000006521 0.000004263 4 47 -0.000007276 0.000006553 0.000013025 5 47 -0.000003658 -0.000003177 -0.000006524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014850 RMS 0.000007630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015778 RMS 0.000007309 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 Trust test=-1.04D+00 RLast= 3.49D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07515 R2 -0.00148 0.05368 R3 -0.00065 -0.00157 0.05718 R4 0.00208 0.00096 -0.00181 0.08052 R5 0.00677 -0.00233 -0.00118 -0.00441 0.03080 R6 0.00090 -0.00002 0.00151 -0.00143 -0.00037 R7 -0.00411 0.00022 0.00102 0.00177 0.01197 A1 0.00943 -0.00100 -0.00764 -0.00084 -0.03198 A2 -0.00194 0.00297 0.00650 -0.00139 0.01991 A3 -0.00589 -0.00023 0.00417 0.00053 0.01747 A4 0.00374 0.00188 -0.00106 -0.00053 -0.00521 A5 -0.00571 -0.00051 0.00259 0.00119 0.01402 A6 0.00000 0.00000 0.00000 0.00000 -0.00001 D1 -0.00033 0.00000 0.00061 -0.00001 0.00218 R6 R7 A1 A2 A3 R6 0.08079 R7 0.00078 0.05057 A1 -0.00382 0.01345 0.21977 A2 0.00198 -0.00710 0.01756 0.23568 A3 0.00243 -0.00744 0.01437 -0.00699 0.24272 A4 -0.00144 0.00257 -0.00031 -0.00331 0.00126 A5 0.00181 -0.00641 0.01369 -0.00626 -0.00712 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00023 -0.00079 0.00052 -0.00020 -0.00032 A4 A5 A6 D1 A4 0.24718 A5 0.00167 0.24310 A6 0.00000 0.00000 0.25000 D1 0.00020 -0.00031 0.00000 0.00607 Eigenvalues --- 0.00488 0.01129 0.05705 0.07237 0.07457 Eigenvalues --- 0.08318 0.09842 0.12453 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.61873. Iteration 1 RMS(Cart)= 0.00089640 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16016 0.00001 0.00031 -0.00007 0.00024 5.16040 R2 5.52963 0.00000 -0.00007 0.00003 -0.00004 5.52960 R3 5.53026 -0.00001 -0.00025 0.00000 -0.00025 5.53001 R4 5.16052 0.00000 -0.00010 0.00005 -0.00005 5.16048 R5 5.50806 -0.00002 -0.00151 0.00043 -0.00108 5.50698 R6 5.15805 0.00000 -0.00008 0.00000 -0.00008 5.15797 R7 5.50582 0.00000 0.00066 -0.00021 0.00046 5.50628 A1 2.05101 0.00000 -0.00034 0.00010 -0.00024 2.05077 A2 2.05041 0.00000 0.00020 -0.00005 0.00015 2.05056 A3 2.05864 0.00000 0.00018 -0.00006 0.00011 2.05875 A4 2.05865 0.00000 -0.00004 0.00004 0.00000 2.05865 A5 3.15214 0.00000 0.00015 -0.00004 0.00011 3.15225 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00164 -0.00002 -0.00125 -0.00084 -0.00209 -0.00044 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002028 0.000006 NO RMS Displacement 0.000896 0.000004 NO Predicted change in Energy=-2.848093D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000079 0.000000 0.000436 2 47 0 -0.000940 0.000114 2.731203 3 47 0 2.580823 -0.000228 1.379579 4 47 0 2.596284 0.000229 -1.349856 5 47 0 0.030188 -0.000114 -2.730206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730768 0.000000 3 Ag 2.926137 2.914169 0.000000 4 Ag 2.926358 4.837418 2.729479 0.000000 5 Ag 2.730807 5.461498 4.836949 2.913797 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923639 0.2536273 0.1775901 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5424922647 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265701 A.U. after 7 cycles Convg = 0.6071D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000003188 0.000000002 -0.000002301 2 47 0.000002286 -0.000000851 -0.000000201 3 47 0.000000178 0.000001761 0.000000742 4 47 -0.000005700 -0.000001772 0.000004260 5 47 0.000000049 0.000000859 -0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005700 RMS 0.000002393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005502 RMS 0.000002253 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 Trust test= 3.86D-01 RLast= 1.59D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07521 R2 -0.00154 0.05360 R3 -0.00106 -0.00161 0.05725 R4 0.00219 0.00097 -0.00145 0.08017 R5 0.00591 -0.00272 0.00081 -0.00505 0.03243 R6 0.00079 -0.00001 0.00152 -0.00131 0.00032 R7 -0.00385 0.00036 0.00013 0.00217 0.01173 A1 0.00939 -0.00099 -0.00695 -0.00120 -0.03162 A2 -0.00178 0.00302 0.00637 -0.00143 0.01947 A3 -0.00597 -0.00012 0.00349 0.00113 0.01880 A4 0.00397 0.00169 -0.00021 -0.00148 -0.00818 A5 -0.00575 -0.00053 0.00214 0.00147 0.01398 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00033 0.00019 -0.00137 0.00062 -0.00025 R6 R7 A1 A2 A3 R6 0.08079 R7 0.00048 0.05045 A1 -0.00360 0.01349 0.21963 A2 0.00193 -0.00692 0.01739 0.23572 A3 0.00219 -0.00822 0.01491 -0.00695 0.24155 A4 -0.00112 0.00412 -0.00133 -0.00326 0.00322 A5 0.00167 -0.00653 0.01387 -0.00616 -0.00754 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00041 -0.00022 0.00019 0.00036 -0.00133 A4 A5 A6 D1 A4 0.24400 A5 0.00242 0.24292 A6 0.00000 0.00000 0.25000 D1 0.00251 -0.00034 -0.00001 0.00939 Eigenvalues --- 0.00930 0.01153 0.05687 0.07217 0.07432 Eigenvalues --- 0.08309 0.09695 0.12446 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.13259. Iteration 1 RMS(Cart)= 0.00018432 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16040 0.00000 0.00003 0.00000 0.00004 5.16044 R2 5.52960 0.00000 -0.00001 0.00001 0.00000 5.52960 R3 5.53001 -0.00001 -0.00002 -0.00005 -0.00007 5.52995 R4 5.16048 0.00000 -0.00002 0.00002 0.00000 5.16048 R5 5.50698 0.00000 -0.00018 0.00003 -0.00016 5.50683 R6 5.15797 0.00000 -0.00001 -0.00001 -0.00002 5.15795 R7 5.50628 0.00000 0.00008 -0.00002 0.00006 5.50634 A1 2.05077 0.00000 -0.00004 0.00001 -0.00004 2.05073 A2 2.05056 0.00000 0.00002 0.00000 0.00002 2.05058 A3 2.05875 0.00000 0.00002 -0.00001 0.00001 2.05876 A4 2.05865 0.00000 -0.00001 0.00002 0.00001 2.05866 A5 3.15225 0.00000 0.00002 0.00000 0.00001 3.15226 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00044 0.00000 0.00001 0.00043 0.00044 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000425 0.000006 NO RMS Displacement 0.000184 0.000004 NO Predicted change in Energy=-1.378646D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000077 0.000000 0.000410 2 47 0 -0.000889 0.000002 2.731198 3 47 0 2.580796 -0.000003 1.379604 4 47 0 2.596274 0.000004 -1.349823 5 47 0 0.030175 -0.000001 -2.730233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730788 0.000000 3 Ag 2.926138 2.914087 0.000000 4 Ag 2.926323 4.837353 2.729471 0.000000 5 Ag 2.730809 5.461519 4.836984 2.913827 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923779 0.2536261 0.1775908 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5442119049 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265702 A.U. after 6 cycles Convg = 0.3488D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000002404 0.000000000 -0.000001241 2 47 0.000000377 -0.000000013 -0.000000024 3 47 0.000001724 0.000000026 0.000000349 4 47 -0.000005002 -0.000000026 0.000002595 5 47 0.000000497 0.000000012 -0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004203 RMS 0.000001425 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 Trust test= 1.12D+00 RLast= 4.76D-04 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07446 R2 -0.00207 0.05323 R3 0.00116 -0.00009 0.04910 R4 0.00129 0.00035 0.00214 0.07857 R5 0.00635 -0.00237 -0.00115 -0.00420 0.03198 R6 0.00151 0.00049 -0.00112 -0.00017 -0.00026 R7 -0.00349 0.00059 -0.00113 0.00274 0.01140 A1 0.00943 -0.00094 -0.00657 -0.00145 -0.03145 A2 -0.00223 0.00272 0.00807 -0.00220 0.01992 A3 -0.00386 0.00127 -0.00394 0.00444 0.01688 A4 0.00014 -0.00085 0.01322 -0.00746 -0.00482 A5 -0.00555 -0.00041 0.00102 0.00204 0.01364 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00064 -0.00070 0.00275 -0.00095 0.00039 R6 R7 A1 A2 A3 R6 0.07996 R7 0.00004 0.05027 A1 -0.00346 0.01353 0.21949 A2 0.00249 -0.00668 0.01731 0.23537 A3 -0.00030 -0.00928 0.01514 -0.00545 0.23507 A4 0.00337 0.00610 -0.00177 -0.00597 0.01505 A5 0.00129 -0.00668 0.01401 -0.00593 -0.00845 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00063 0.00062 -0.00015 -0.00068 0.00339 A4 A5 A6 D1 A4 0.22240 A5 0.00408 0.24271 A6 0.00000 0.00000 0.25000 D1 -0.00552 0.00043 -0.00001 0.01025 Eigenvalues --- 0.00962 0.01171 0.05207 0.06530 0.07241 Eigenvalues --- 0.08134 0.08642 0.12366 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.15897. Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16044 0.00000 0.00001 0.00000 0.00001 5.16045 R2 5.52960 0.00000 0.00000 0.00002 0.00002 5.52961 R3 5.52995 0.00000 -0.00001 -0.00007 -0.00008 5.52987 R4 5.16048 0.00000 0.00000 0.00002 0.00002 5.16050 R5 5.50683 0.00000 -0.00002 0.00002 -0.00001 5.50682 R6 5.15795 0.00000 0.00000 -0.00001 -0.00001 5.15794 R7 5.50634 0.00000 0.00001 -0.00003 -0.00002 5.50632 A1 2.05073 0.00000 -0.00001 0.00000 0.00000 2.05073 A2 2.05058 0.00000 0.00000 0.00000 0.00001 2.05059 A3 2.05876 0.00000 0.00000 -0.00002 -0.00002 2.05875 A4 2.05866 0.00000 0.00000 0.00003 0.00003 2.05869 A5 3.15226 0.00000 0.00000 0.00000 0.00000 3.15226 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00001 0.00000 0.00007 -0.00002 0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.433264D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000085 0.000000 0.000404 2 47 0 -0.000881 -0.000012 2.731197 3 47 0 2.580804 0.000024 1.379613 4 47 0 2.596247 -0.000024 -1.349807 5 47 0 0.030177 0.000012 -2.730251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730793 0.000000 3 Ag 2.926146 2.914083 0.000000 4 Ag 2.926282 4.837320 2.729464 0.000000 5 Ag 2.730821 5.461536 4.837011 2.913819 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923848 0.2536251 0.1775909 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5449123587 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265702 A.U. after 5 cycles Convg = 0.3577D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001785 0.000000000 -0.000000900 2 47 0.000000049 0.000000089 -0.000000237 3 47 0.000001671 -0.000000185 0.000000614 4 47 -0.000003848 0.000000186 0.000001514 5 47 0.000000342 -0.000000090 -0.000000992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003848 RMS 0.000001304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003160 RMS 0.000001070 Search for a local minimum. Step number 8 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 Trust test=-7.84D-01 RLast= 1.06D-04 DXMaxT set to 7.50D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07427 R2 -0.00268 0.05229 R3 0.00294 0.00314 0.03673 R4 0.00115 -0.00059 0.00579 0.07797 R5 0.00644 -0.00183 -0.00320 -0.00377 0.03160 R6 0.00137 0.00096 -0.00267 -0.00031 -0.00027 R7 -0.00299 0.00123 -0.00370 0.00367 0.01095 A1 0.00904 -0.00119 -0.00495 -0.00245 -0.03101 A2 -0.00319 0.00161 0.01256 -0.00407 0.02089 A3 -0.00010 0.00552 -0.02094 0.01136 0.01349 A4 -0.00501 -0.00693 0.03742 -0.01691 -0.00040 A5 -0.00479 0.00030 -0.00231 0.00367 0.01286 A6 0.00000 0.00000 0.00001 -0.00001 0.00000 D1 0.00057 -0.00007 -0.00028 0.00109 -0.00034 R6 R7 A1 A2 A3 R6 0.08045 R7 -0.00049 0.04977 A1 -0.00274 0.01374 0.21951 A2 0.00368 -0.00593 0.01718 0.23431 A3 -0.00470 -0.01224 0.01571 -0.00133 0.21877 A4 0.00919 0.01056 -0.00300 -0.01225 0.04004 A5 0.00017 -0.00719 0.01404 -0.00534 -0.01079 A6 0.00000 0.00000 0.00000 0.00000 0.00001 D1 -0.00110 0.00028 -0.00066 -0.00079 0.00327 A4 A5 A6 D1 A4 0.18435 A5 0.00795 0.24242 A6 -0.00001 0.00000 0.25000 D1 -0.00412 0.00087 -0.00002 0.01171 Eigenvalues --- 0.00958 0.01279 0.01682 0.05976 0.07259 Eigenvalues --- 0.07907 0.08463 0.12483 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.84828. Iteration 1 RMS(Cart)= 0.00009185 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16045 0.00000 -0.00001 0.00000 0.00000 5.16045 R2 5.52961 0.00000 -0.00001 0.00002 0.00000 5.52962 R3 5.52987 0.00000 0.00007 -0.00005 0.00001 5.52988 R4 5.16050 0.00000 -0.00002 0.00002 0.00000 5.16050 R5 5.50682 0.00000 0.00001 0.00000 0.00001 5.50683 R6 5.15794 0.00000 0.00001 -0.00001 0.00000 5.15794 R7 5.50632 0.00000 0.00001 -0.00001 0.00001 5.50632 A1 2.05073 0.00000 0.00000 0.00000 0.00000 2.05073 A2 2.05059 0.00000 -0.00001 0.00000 0.00000 2.05058 A3 2.05875 0.00000 0.00001 -0.00001 0.00000 2.05875 A4 2.05869 0.00000 -0.00002 0.00002 0.00000 2.05869 A5 3.15226 0.00000 0.00000 0.00000 0.00000 3.15226 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00005 0.00000 -0.00004 -0.00018 -0.00022 -0.00018 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.374974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000083 0.000000 0.000406 2 47 0 -0.000884 0.000045 2.731196 3 47 0 2.580806 -0.000091 1.379612 4 47 0 2.596251 0.000091 -1.349809 5 47 0 0.030176 -0.000045 -2.730250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730791 0.000000 3 Ag 2.926148 2.914087 0.000000 4 Ag 2.926289 4.837325 2.729465 0.000000 5 Ag 2.730821 5.461534 4.837012 2.913821 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923826 0.2536251 0.1775907 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5445294104 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265702 A.U. after 5 cycles Convg = 0.2967D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000001986 0.000000001 -0.000001171 2 47 0.000000169 -0.000000339 -0.000000152 3 47 0.000001520 0.000000702 0.000000506 4 47 -0.000004109 -0.000000707 0.000001707 5 47 0.000000434 0.000000343 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004109 RMS 0.000001413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003355 RMS 0.000001194 Search for a local minimum. Step number 9 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 Trust test= 4.55D-01 RLast= 1.88D-04 DXMaxT set to 7.50D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07398 R2 -0.00260 0.05166 R3 0.00294 0.00307 0.03700 R4 0.00126 -0.00092 0.00579 0.07750 R5 0.00666 -0.00174 -0.00311 -0.00307 0.03192 R6 0.00154 0.00090 -0.00278 -0.00013 -0.00090 R7 -0.00302 0.00076 -0.00364 0.00298 0.01104 A1 0.00923 -0.00063 -0.00509 -0.00189 -0.03147 A2 -0.00308 0.00162 0.01235 -0.00396 0.02024 A3 -0.00062 0.00647 -0.02061 0.01171 0.01501 A4 -0.00465 -0.00797 0.03723 -0.01749 -0.00206 A5 -0.00499 0.00003 -0.00216 0.00336 0.01346 A6 0.00000 0.00000 0.00001 0.00000 0.00000 D1 -0.00083 0.00111 0.00069 0.00038 0.00005 R6 R7 A1 A2 A3 R6 0.08017 R7 -0.00019 0.04933 A1 -0.00301 0.01433 0.21875 A2 0.00355 -0.00566 0.01699 0.23435 A3 -0.00421 -0.01228 0.01557 -0.00125 0.21639 A4 0.00892 0.01061 -0.00273 -0.01223 0.04264 A5 0.00041 -0.00764 0.01456 -0.00524 -0.01091 A6 0.00000 0.00001 -0.00001 0.00000 0.00001 D1 0.00045 0.00101 -0.00094 0.00011 -0.00213 A4 A5 A6 D1 A4 0.18103 A5 0.00797 0.24205 A6 -0.00001 0.00000 0.25000 D1 0.00131 0.00028 -0.00002 0.00982 Eigenvalues --- 0.00961 0.00977 0.01701 0.05852 0.07222 Eigenvalues --- 0.07831 0.08424 0.12407 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.26456. Iteration 1 RMS(Cart)= 0.00011194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16045 0.00000 0.00000 0.00001 0.00001 5.16046 R2 5.52962 0.00000 -0.00001 0.00006 0.00005 5.52967 R3 5.52988 0.00000 0.00002 -0.00023 -0.00022 5.52967 R4 5.16050 0.00000 -0.00001 0.00007 0.00006 5.16057 R5 5.50683 0.00000 0.00000 0.00005 0.00005 5.50688 R6 5.15794 0.00000 0.00000 -0.00003 -0.00003 5.15791 R7 5.50632 0.00000 0.00000 -0.00009 -0.00009 5.50624 A1 2.05073 0.00000 0.00000 0.00001 0.00001 2.05075 A2 2.05058 0.00000 0.00000 0.00001 0.00001 2.05060 A3 2.05875 0.00000 0.00000 -0.00006 -0.00006 2.05869 A4 2.05869 0.00000 -0.00001 0.00009 0.00008 2.05877 A5 3.15226 0.00000 0.00000 -0.00002 -0.00002 3.15224 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00018 0.00000 0.00005 0.00019 0.00024 0.00006 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-7.001590D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000110 0.000000 0.000397 2 47 0 -0.000884 -0.000015 2.731193 3 47 0 2.580849 0.000030 1.379632 4 47 0 2.596170 -0.000030 -1.349776 5 47 0 0.030188 0.000015 -2.730291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730796 0.000000 3 Ag 2.926175 2.914114 0.000000 4 Ag 2.926174 4.837251 2.729451 0.000000 5 Ag 2.730854 5.461572 4.837080 2.913775 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923971 0.2536228 0.1775909 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5461016963 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265703 A.U. after 6 cycles Convg = 0.4828D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000406 0.000000000 -0.000000380 2 47 0.000000086 0.000000112 -0.000000745 3 47 0.000000534 -0.000000232 0.000001210 4 47 -0.000000686 0.000000233 -0.000000566 5 47 -0.000000340 -0.000000113 0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 RMS 0.000000509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000844 RMS 0.000000459 Search for a local minimum. Step number 10 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 Trust test= 2.36D-01 RLast= 3.61D-04 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07393 R2 -0.00220 0.05130 R3 0.00238 0.00292 0.03658 R4 0.00208 -0.00035 0.00428 0.07914 R5 0.00684 -0.00186 -0.00385 -0.00287 0.03178 R6 0.00116 0.00023 -0.00150 -0.00144 -0.00110 R7 -0.00301 0.00076 -0.00398 0.00278 0.01072 A1 0.00899 -0.00068 -0.00412 -0.00254 -0.03117 A2 -0.00328 0.00106 0.01397 -0.00470 0.02037 A3 -0.00090 0.00775 -0.02250 0.01236 0.01509 A4 -0.00420 -0.00823 0.03728 -0.01682 -0.00196 A5 -0.00479 0.00034 -0.00344 0.00412 0.01327 A6 0.00000 0.00000 0.00002 0.00000 0.00000 D1 0.00004 0.00032 0.00022 0.00078 0.00024 R6 R7 A1 A2 A3 R6 0.08102 R7 -0.00005 0.04927 A1 -0.00251 0.01448 0.21872 A2 0.00394 -0.00530 0.01703 0.23403 A3 -0.00409 -0.01263 0.01543 -0.00038 0.21376 A4 0.00816 0.01067 -0.00300 -0.01305 0.04417 A5 -0.00007 -0.00787 0.01454 -0.00514 -0.01126 A6 0.00000 0.00001 -0.00001 0.00000 0.00001 D1 -0.00043 0.00042 -0.00056 -0.00054 0.00026 A4 A5 A6 D1 A4 0.18063 A5 0.00853 0.24204 A6 -0.00001 0.00000 0.25000 D1 0.00029 0.00048 -0.00002 0.00965 Eigenvalues --- 0.00945 0.00964 0.01629 0.05817 0.07234 Eigenvalues --- 0.07778 0.08412 0.12551 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.57204. Iteration 1 RMS(Cart)= 0.00009170 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16046 0.00000 -0.00001 0.00000 0.00000 5.16045 R2 5.52967 0.00000 -0.00003 0.00002 -0.00001 5.52966 R3 5.52967 0.00000 0.00012 -0.00005 0.00007 5.52974 R4 5.16057 0.00000 -0.00004 0.00001 -0.00003 5.16054 R5 5.50688 0.00000 -0.00003 -0.00002 -0.00005 5.50682 R6 5.15791 0.00000 0.00002 0.00000 0.00001 5.15793 R7 5.50624 0.00000 0.00005 0.00000 0.00005 5.50629 A1 2.05075 0.00000 -0.00001 0.00000 -0.00001 2.05073 A2 2.05060 0.00000 -0.00001 0.00001 0.00000 2.05060 A3 2.05869 0.00000 0.00003 -0.00001 0.00002 2.05871 A4 2.05877 0.00000 -0.00005 0.00002 -0.00003 2.05874 A5 3.15224 0.00000 0.00001 0.00000 0.00001 3.15225 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00006 0.00000 -0.00013 -0.00008 -0.00022 -0.00016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-2.206656D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000099 0.000000 0.000395 2 47 0 -0.000874 0.000041 2.731189 3 47 0 2.580829 -0.000081 1.379633 4 47 0 2.596201 0.000082 -1.349783 5 47 0 0.030178 -0.000040 -2.730279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730794 0.000000 3 Ag 2.926169 2.914085 0.000000 4 Ag 2.926214 4.837265 2.729459 0.000000 5 Ag 2.730840 5.461556 4.837064 2.913802 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923929 0.2536237 0.1775910 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5457288486 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265703 A.U. after 5 cycles Convg = 0.7286D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000980 0.000000001 -0.000000562 2 47 -0.000000288 -0.000000304 -0.000000221 3 47 0.000001156 0.000000629 0.000000507 4 47 -0.000001997 -0.000000633 0.000000232 5 47 0.000000149 0.000000307 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001997 RMS 0.000000733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001524 RMS 0.000000667 Search for a local minimum. Step number 11 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 11 Trust test= 9.44D-01 RLast= 2.47D-04 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07354 R2 -0.00150 0.05014 R3 0.00152 0.00323 0.03691 R4 0.00237 0.00007 0.00311 0.07957 R5 0.00611 -0.00124 -0.00389 -0.00340 0.03150 R6 0.00141 -0.00069 -0.00031 -0.00170 -0.00028 R7 -0.00264 0.00011 -0.00390 0.00271 0.01105 A1 0.00881 -0.00024 -0.00376 -0.00272 -0.03120 A2 -0.00274 -0.00005 0.01526 -0.00465 0.02134 A3 -0.00196 0.01001 -0.02450 0.01235 0.01325 A4 -0.00390 -0.00844 0.03688 -0.01644 -0.00195 A5 -0.00499 0.00073 -0.00436 0.00427 0.01270 A6 -0.00001 0.00000 0.00002 0.00000 0.00000 D1 -0.00146 0.00138 0.00065 -0.00090 -0.00005 R6 R7 A1 A2 A3 R6 0.08077 R7 -0.00036 0.04876 A1 -0.00220 0.01487 0.21834 A2 0.00329 -0.00566 0.01723 0.23292 A3 -0.00286 -0.01158 0.01471 0.00159 0.20992 A4 0.00775 0.01041 -0.00291 -0.01344 0.04498 A5 0.00008 -0.00784 0.01460 -0.00467 -0.01192 A6 0.00000 0.00001 -0.00001 0.00000 0.00000 D1 0.00156 0.00098 -0.00043 0.00168 -0.00357 A4 A5 A6 D1 A4 0.18071 A5 0.00873 0.24178 A6 -0.00001 0.00001 0.25000 D1 -0.00014 -0.00089 -0.00003 0.00991 Eigenvalues --- 0.00941 0.00970 0.01596 0.05697 0.07208 Eigenvalues --- 0.07644 0.08318 0.12480 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.19527. Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16045 0.00000 0.00000 0.00000 0.00000 5.16045 R2 5.52966 0.00000 0.00000 0.00002 0.00003 5.52968 R3 5.52974 0.00000 -0.00001 -0.00006 -0.00007 5.52967 R4 5.16054 0.00000 0.00001 0.00001 0.00001 5.16055 R5 5.50682 0.00000 0.00001 0.00001 0.00002 5.50684 R6 5.15793 0.00000 0.00000 0.00000 0.00000 5.15793 R7 5.50629 0.00000 -0.00001 -0.00002 -0.00003 5.50626 A1 2.05073 0.00000 0.00000 0.00000 0.00001 2.05074 A2 2.05060 0.00000 0.00000 0.00001 0.00001 2.05060 A3 2.05871 0.00000 0.00000 -0.00002 -0.00002 2.05869 A4 2.05874 0.00000 0.00001 0.00002 0.00003 2.05877 A5 3.15225 0.00000 0.00000 -0.00001 -0.00001 3.15224 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00016 0.00000 0.00004 -0.00004 0.00001 -0.00015 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.306272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000109 0.000000 0.000391 2 47 0 -0.000875 0.000039 2.731183 3 47 0 2.580846 -0.000079 1.379643 4 47 0 2.596174 0.000079 -1.349772 5 47 0 0.030179 -0.000039 -2.730290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730792 0.000000 3 Ag 2.926182 2.914094 0.000000 4 Ag 2.926174 4.837237 2.729458 0.000000 5 Ag 2.730847 5.461562 4.837092 2.913788 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923966 0.2536233 0.1775911 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5462657107 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265703 A.U. after 5 cycles Convg = 0.2584D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000501 0.000000001 -0.000000279 2 47 -0.000000328 -0.000000293 -0.000000134 3 47 0.000000735 0.000000606 0.000000355 4 47 -0.000000850 -0.000000610 -0.000000262 5 47 -0.000000058 0.000000296 0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000850 RMS 0.000000442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001468 RMS 0.000000487 Search for a local minimum. Step number 12 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 11 12 Trust test= 1.01D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.07191 R2 0.00028 0.04822 R3 0.00036 0.00347 0.03801 R4 0.00153 0.00205 0.00037 0.07985 R5 0.00566 -0.00095 -0.00407 -0.00400 0.03135 R6 0.00316 -0.00323 0.00198 -0.00097 0.00039 R7 -0.00226 -0.00062 -0.00335 0.00247 0.01112 A1 0.00887 -0.00029 -0.00290 -0.00299 -0.03094 A2 -0.00071 -0.00303 0.01832 -0.00365 0.02222 A3 -0.00568 0.01488 -0.02800 0.00996 0.01212 A4 -0.00376 -0.00799 0.03529 -0.01538 -0.00222 A5 -0.00626 0.00259 -0.00674 0.00393 0.01203 A6 -0.00001 0.00002 0.00001 0.00000 0.00000 D1 -0.00191 0.00137 0.00137 -0.00209 -0.00006 R6 R7 A1 A2 A3 R6 0.07885 R7 -0.00059 0.04863 A1 -0.00208 0.01513 0.21814 A2 0.00096 -0.00582 0.01716 0.22985 A3 0.00163 -0.01079 0.01470 0.00699 0.20036 A4 0.00714 0.01001 -0.00310 -0.01408 0.04548 A5 0.00137 -0.00787 0.01472 -0.00284 -0.01514 A6 0.00001 0.00002 -0.00001 0.00000 -0.00001 D1 0.00249 0.00127 -0.00009 0.00290 -0.00492 A4 A5 A6 D1 A4 0.18159 A5 0.00928 0.24066 A6 -0.00001 0.00000 0.25000 D1 -0.00087 -0.00185 -0.00003 0.01034 Eigenvalues --- 0.00932 0.00981 0.01551 0.05468 0.07022 Eigenvalues --- 0.07385 0.08153 0.12180 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16045 0.00000 0.00000 -0.00001 -0.00001 5.16044 R2 5.52968 0.00000 0.00000 0.00002 0.00002 5.52970 R3 5.52967 0.00000 0.00000 -0.00005 -0.00005 5.52962 R4 5.16055 0.00000 0.00000 0.00001 0.00001 5.16057 R5 5.50684 0.00000 0.00000 0.00004 0.00004 5.50688 R6 5.15793 0.00000 0.00000 0.00000 0.00000 5.15793 R7 5.50626 0.00000 0.00000 -0.00004 -0.00004 5.50622 A1 2.05074 0.00000 0.00000 0.00001 0.00001 2.05075 A2 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 A3 2.05869 0.00000 0.00000 -0.00002 -0.00002 2.05867 A4 2.05877 0.00000 0.00000 0.00002 0.00002 2.05879 A5 3.15224 0.00000 0.00000 -0.00001 -0.00001 3.15224 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00015 0.00000 0.00000 0.00014 0.00014 -0.00001 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.411227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000118 0.000000 0.000393 2 47 0 -0.000885 0.000002 2.731182 3 47 0 2.580864 -0.000005 1.379646 4 47 0 2.596152 0.000005 -1.349769 5 47 0 0.030184 -0.000002 -2.730295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730789 0.000000 3 Ag 2.926190 2.914117 0.000000 4 Ag 2.926147 4.837227 2.729458 0.000000 5 Ag 2.730854 5.461565 4.837105 2.913768 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923980 0.2536231 0.1775911 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465005861 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265703 A.U. after 5 cycles Convg = 0.4395D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000173 0.000000000 -0.000000130 2 47 0.000000002 -0.000000017 -0.000000247 3 47 0.000000151 0.000000035 0.000000473 4 47 0.000000054 -0.000000035 -0.000000464 5 47 -0.000000380 0.000000017 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000473 RMS 0.000000239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000476 RMS 0.000000216 Search for a local minimum. Step number 13 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 11 12 13 Trust test= 1.74D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06891 R2 0.00183 0.04760 R3 0.00122 0.00214 0.03872 R4 -0.00222 0.00476 0.00009 0.07534 R5 0.00545 -0.00091 -0.00435 -0.00419 0.03128 R6 0.00738 -0.00593 0.00162 0.00428 0.00064 R7 -0.00134 -0.00148 -0.00304 0.00297 0.01097 A1 0.00997 -0.00102 -0.00219 -0.00190 -0.03069 A2 0.00396 -0.00630 0.01933 0.00153 0.02244 A3 -0.01215 0.01898 -0.02777 0.00231 0.01196 A4 -0.00552 -0.00647 0.03435 -0.01684 -0.00230 A5 -0.00980 0.00505 -0.00777 0.00016 0.01178 A6 -0.00002 0.00002 0.00002 -0.00001 0.00000 D1 -0.00088 0.00071 0.00136 -0.00091 -0.00002 R6 R7 A1 A2 A3 R6 0.07285 R7 -0.00152 0.04867 A1 -0.00347 0.01515 0.21757 A2 -0.00539 -0.00622 0.01549 0.22352 A3 0.01066 -0.00966 0.01694 0.01602 0.18762 A4 0.00920 0.00989 -0.00276 -0.01243 0.04258 A5 0.00607 -0.00762 0.01606 0.00198 -0.02199 A6 0.00002 0.00002 -0.00001 0.00001 -0.00003 D1 0.00107 0.00108 -0.00043 0.00146 -0.00286 A4 A5 A6 D1 A4 0.18148 A5 0.00811 0.23694 A6 -0.00001 0.00000 0.25000 D1 -0.00043 -0.00076 -0.00003 0.01002 Eigenvalues --- 0.00939 0.00989 0.01538 0.04690 0.06145 Eigenvalues --- 0.07298 0.08003 0.11277 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.01346. Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16044 0.00000 0.00000 -0.00001 -0.00001 5.16044 R2 5.52970 0.00000 0.00000 0.00001 0.00001 5.52970 R3 5.52962 0.00000 0.00000 0.00000 0.00000 5.52961 R4 5.16057 0.00000 0.00000 -0.00001 -0.00001 5.16056 R5 5.50688 0.00000 0.00000 0.00000 0.00000 5.50688 R6 5.15793 0.00000 0.00000 0.00001 0.00001 5.15794 R7 5.50622 0.00000 0.00000 0.00000 0.00000 5.50623 A1 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 A2 2.05060 0.00000 0.00000 0.00000 0.00000 2.05061 A3 2.05867 0.00000 0.00000 0.00000 0.00000 2.05866 A4 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A5 3.15224 0.00000 0.00000 0.00000 0.00000 3.15223 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.358805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000119 0.000000 0.000392 2 47 0 -0.000887 0.000002 2.731178 3 47 0 2.580867 -0.000004 1.379649 4 47 0 2.596152 0.000004 -1.349770 5 47 0 0.030181 -0.000002 -2.730293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730786 0.000000 3 Ag 2.926194 2.914117 0.000000 4 Ag 2.926144 4.837225 2.729462 0.000000 5 Ag 2.730851 5.461559 4.837110 2.913769 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923971 0.2536234 0.1775912 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465251535 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265701 A.U. after 3 cycles Convg = 0.6028D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000204 0.000000000 -0.000000064 2 47 0.000000004 -0.000000016 -0.000000021 3 47 0.000000056 0.000000033 0.000000124 4 47 0.000000071 -0.000000033 -0.000000220 5 47 -0.000000335 0.000000016 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000335 RMS 0.000000133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000226 RMS 0.000000121 Search for a local minimum. Step number 14 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 11 12 13 Trust test=-4.62D+02 RLast= 1.49D-05 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06795 R2 0.00192 0.04733 R3 0.00229 0.00186 0.03771 R4 -0.00378 0.00485 0.00186 0.07179 R5 0.00518 -0.00099 -0.00405 -0.00475 0.03118 R6 0.00888 -0.00609 -0.00008 0.00732 0.00112 R7 -0.00065 -0.00171 -0.00362 0.00390 0.01114 A1 0.01047 -0.00076 -0.00255 -0.00085 -0.03041 A2 0.00596 -0.00642 0.01764 0.00527 0.02320 A3 -0.01459 0.01946 -0.02566 -0.00176 0.01119 A4 -0.00660 -0.00650 0.03533 -0.01899 -0.00273 A5 -0.01134 0.00499 -0.00652 -0.00270 0.01115 A6 -0.00003 0.00002 0.00002 -0.00001 0.00000 D1 -0.00047 0.00064 0.00093 -0.00014 0.00011 R6 R7 A1 A2 A3 R6 0.07014 R7 -0.00249 0.04830 A1 -0.00433 0.01500 0.21695 A2 -0.00876 -0.00707 0.01429 0.21999 A3 0.01453 -0.00850 0.01796 0.01974 0.18327 A4 0.01109 0.01037 -0.00199 -0.01024 0.04032 A5 0.00862 -0.00700 0.01713 0.00480 -0.02484 A6 0.00003 0.00002 -0.00001 0.00001 -0.00003 D1 0.00037 0.00083 -0.00064 0.00064 -0.00191 A4 A5 A6 D1 A4 0.18014 A5 0.00634 0.23462 A6 -0.00001 0.00000 0.25000 D1 0.00003 -0.00014 -0.00003 0.00983 Eigenvalues --- 0.00936 0.00978 0.01538 0.03900 0.05896 Eigenvalues --- 0.07264 0.07952 0.10810 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16044 0.00000 0.00000 0.00000 0.00000 5.16043 R2 5.52970 0.00000 0.00000 0.00000 0.00000 5.52971 R3 5.52961 0.00000 0.00000 0.00000 0.00000 5.52961 R4 5.16056 0.00000 0.00000 0.00000 0.00000 5.16056 R5 5.50688 0.00000 0.00000 0.00000 0.00000 5.50688 R6 5.15794 0.00000 0.00000 0.00000 0.00000 5.15794 R7 5.50623 0.00000 0.00000 0.00000 0.00000 5.50623 A1 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 A2 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 A3 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 A4 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A5 3.15223 0.00000 0.00000 0.00000 0.00000 3.15223 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.750078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000120 0.000000 0.000392 2 47 0 -0.000888 0.000000 2.731176 3 47 0 2.580868 -0.000001 1.379651 4 47 0 2.596153 0.000001 -1.349771 5 47 0 0.030179 0.000000 -2.730292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730784 0.000000 3 Ag 2.926194 2.914118 0.000000 4 Ag 2.926145 4.837225 2.729464 0.000000 5 Ag 2.730849 5.461556 4.837111 2.913770 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923964 0.2536235 0.1775912 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265702 A.U. after 3 cycles Convg = 0.5375D-08 -V/T = 3.7013 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000227 0.000000000 -0.000000016 2 47 0.000000024 -0.000000002 0.000000070 3 47 0.000000010 0.000000004 -0.000000035 4 47 0.000000043 -0.000000004 -0.000000080 5 47 -0.000000304 0.000000002 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000304 RMS 0.000000104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000162 RMS 0.000000079 Search for a local minimum. Step number 15 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 5 4 6 8 7 9 10 11 12 13 Trust test=-8.06D+02 RLast= 2.30D-05 DXMaxT set to 5.00D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.06758 R2 0.00192 0.04706 R3 0.00280 0.00168 0.03717 R4 -0.00425 0.00480 0.00265 0.07022 R5 0.00511 -0.00107 -0.00396 -0.00491 0.03114 R6 0.00938 -0.00611 -0.00087 0.00855 0.00125 R7 -0.00026 -0.00189 -0.00394 0.00428 0.01119 A1 0.01066 -0.00046 -0.00266 -0.00034 -0.03028 A2 0.00689 -0.00640 0.01687 0.00707 0.02348 A3 -0.01582 0.01977 -0.02462 -0.00364 0.01092 A4 -0.00703 -0.00663 0.03575 -0.02000 -0.00289 A5 -0.01206 0.00482 -0.00598 -0.00407 0.01090 A6 -0.00003 0.00002 0.00003 -0.00001 0.00000 D1 -0.00031 0.00061 0.00072 0.00017 0.00015 R6 R7 A1 A2 A3 R6 0.06910 R7 -0.00295 0.04808 A1 -0.00468 0.01502 0.21649 A2 -0.01035 -0.00737 0.01364 0.21838 A3 0.01639 -0.00797 0.01836 0.02133 0.18130 A4 0.01192 0.01054 -0.00153 -0.00918 0.03932 A5 0.00980 -0.00680 0.01778 0.00615 -0.02605 A6 0.00003 0.00002 -0.00002 0.00001 -0.00003 D1 0.00009 0.00071 -0.00071 0.00028 -0.00146 A4 A5 A6 D1 A4 0.17947 A5 0.00544 0.23343 A6 -0.00001 0.00000 0.25000 D1 0.00022 0.00012 -0.00002 0.00976 Eigenvalues --- 0.00934 0.00972 0.01537 0.03477 0.05820 Eigenvalues --- 0.07231 0.07929 0.10619 0.250001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16043 0.00000 0.00000 0.00000 0.00000 5.16043 R2 5.52971 0.00000 0.00000 0.00000 0.00000 5.52971 R3 5.52961 0.00000 0.00000 0.00000 0.00000 5.52961 R4 5.16056 0.00000 0.00000 0.00000 0.00000 5.16056 R5 5.50688 0.00000 0.00000 0.00000 0.00000 5.50688 R6 5.15794 0.00000 0.00000 0.00000 0.00000 5.15794 R7 5.50623 0.00000 0.00000 0.00000 0.00000 5.50623 A1 2.05075 0.00000 0.00000 0.00000 0.00000 2.05075 A2 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 A3 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 A4 2.05879 0.00000 0.00000 0.00000 0.00000 2.05879 A5 3.15223 0.00000 0.00000 0.00000 0.00000 3.15223 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.050420D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7308 -DE/DX = 0.0 ! ! R2 R(1,3) 2.9262 -DE/DX = 0.0 ! ! R3 R(1,4) 2.9261 -DE/DX = 0.0 ! ! R4 R(1,5) 2.7308 -DE/DX = 0.0 ! ! R5 R(2,3) 2.9141 -DE/DX = 0.0 ! ! R6 R(3,4) 2.7295 -DE/DX = 0.0 ! ! R7 R(4,5) 2.9138 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.4995 -DE/DX = 0.0 ! ! A2 A(3,1,5) 117.4912 -DE/DX = 0.0 ! ! A3 A(2,3,4) 117.9525 -DE/DX = 0.0 ! ! A4 A(3,4,5) 117.9599 -DE/DX = 0.0 ! ! A5 L(2,1,5,-2,-1) 180.6095 -DE/DX = 0.0 ! ! A6 L(2,1,5,-1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000120 0.000000 0.000392 2 47 0 -0.000888 0.000000 2.731176 3 47 0 2.580868 -0.000001 1.379651 4 47 0 2.596153 0.000001 -1.349771 5 47 0 0.030179 0.000000 -2.730292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730784 0.000000 3 Ag 2.926194 2.914118 0.000000 4 Ag 2.926145 4.837225 2.729464 0.000000 5 Ag 2.730849 5.461556 4.837111 2.913770 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923964 0.2536235 0.1775912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46444 -3.45539 -3.45538 -3.45457 -3.45434 Alpha occ. eigenvalues -- -2.10540 -2.10251 -2.10151 -2.09601 -2.09579 Alpha occ. eigenvalues -- -2.09520 -2.09341 -2.09335 -2.09294 -2.09208 Alpha occ. eigenvalues -- -2.09186 -2.09185 -2.09136 -2.09124 -2.09107 Alpha occ. eigenvalues -- -0.22937 -0.22016 -0.21496 -0.20804 -0.20650 Alpha occ. eigenvalues -- -0.20325 -0.20115 -0.19457 -0.19281 -0.18553 Alpha occ. eigenvalues -- -0.18516 -0.18377 -0.18308 -0.17673 -0.17527 Alpha occ. eigenvalues -- -0.17376 -0.17281 -0.17172 -0.17085 -0.16830 Alpha occ. eigenvalues -- -0.16707 -0.16453 -0.16014 -0.15613 -0.15555 Alpha occ. eigenvalues -- -0.11706 -0.06010 -0.02414 Alpha virt. eigenvalues -- 0.04268 0.05120 0.07434 0.08960 0.09183 Alpha virt. eigenvalues -- 0.10439 0.10853 0.11844 0.12479 0.13379 Alpha virt. eigenvalues -- 0.13688 0.13751 0.14481 0.14594 0.15979 Alpha virt. eigenvalues -- 0.16183 0.17648 0.19408 0.19448 0.20600 Alpha virt. eigenvalues -- 0.20657 0.21473 0.22969 0.23816 0.26991 Alpha virt. eigenvalues -- 0.27220 0.29331 0.32153 0.34507 0.35447 Alpha virt. eigenvalues -- 0.37755 0.44740 0.58365 0.62214 0.63295 Alpha virt. eigenvalues -- 0.64640 0.68586 0.69051 0.71146 0.72237 Alpha virt. eigenvalues -- 0.76463 0.77003 0.77162 0.83345 0.84649 Alpha virt. eigenvalues -- 0.87538 0.90510 0.91153 0.92337 0.92409 Alpha virt. eigenvalues -- 0.93490 0.96774 0.97871 1.01176 1.02585 Alpha virt. eigenvalues -- 1.09147 1.10714 1.17142 1.45380 1.58597 Alpha virt. eigenvalues -- 1.86663 2.01933 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.666946 0.184249 0.070976 0.070965 0.184245 2 Ag 0.184249 18.853004 0.117577 0.043924 0.020272 3 Ag 0.070976 0.117577 18.784927 0.174897 0.043932 4 Ag 0.070965 0.043924 0.174897 18.784878 0.117570 5 Ag 0.184245 0.020272 0.043932 0.117570 18.853031 Mulliken atomic charges: 1 1 Ag -0.177381 2 Ag -0.219026 3 Ag -0.192310 4 Ag -0.192233 5 Ag -0.219050 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.177381 2 Ag -0.219026 3 Ag -0.192310 4 Ag -0.192233 5 Ag -0.219050 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 2450.0910 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7389 Y= 0.0000 Z= -0.0288 Tot= 4.7390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.7725 YY= -109.5014 ZZ= -129.0986 XY= 0.0000 XZ= -0.0222 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9817 YY= 14.2894 ZZ= -5.3077 XY= 0.0000 XZ= -0.0222 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -413.9901 YYY= 0.0000 ZZZ= -2.0252 XYY= -113.5247 XXY= 0.0000 XXZ= -1.1298 XZZ= -111.5615 YZZ= 0.0000 YYZ= -0.6803 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2319.1128 YYYY= -177.2950 ZZZZ= -2822.3704 XXXY= 0.0000 XXXZ= 0.4916 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 2.1534 ZZZY= 0.0001 XXYY= -373.7403 XXZZ= -809.3634 YYZZ= -480.2376 XXYZ= 0.0000 YYXZ= 0.5733 ZZXY= 0.0000 N-N= 5.855465084777D+02 E-N=-2.751807740034D+03 KE= 2.698924823531D+02 Final structure in terms of initial Z-matrix: Ag Ag,1,r1 Ag,1,r2,2,a1 Ag,1,r3,2,a2,3,b1,0 Ag,1,r4,2,a3,3,b2,0 Variables: r1=2.73078431 r2=2.92619432 r3=2.92614458 r4=2.73084904 a1=61.89924418 a2=117.49950195 a3=179.39047354 b1=0. b2=-0.00029354 1\1\GINC-M09\FOpt\RB3LYP\LANL2DZ\Ag5(1-)\VNAMENSKIY\15-Jan-2008\0\\# B 3LYP/LANL2DZ opt(VeryTight) SCF=Tight Int=FineGrid nosymm Freq=Raman\\ Ag5 -1\\-1,1\Ag,0.0001204304,0.0000000453,0.000391715\Ag,-0.0008876342 ,0.0000002577,2.7311758391\Ag,2.5808678939,-0.0000006151,1.3796508276\ Ag,2.5961527084,0.0000007514,-1.3497706978\Ag,0.030179349,-0.000000026 9,-2.7302918889\\Version=IA32L-G03RevD.01\HF=-729.0582657\RMSD=5.375e- 09\RMSF=1.042e-07\Thermal=0.\Dipole=0.1033122,0.,0.0004516\PG=C01 [X(A g5)]\\@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 1 hours 14 minutes 34.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 15 14:45:05 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,75=4/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,32=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5,75=4/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,32=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------ Ag5 -1 ------ Redundant internal coordinates taken from checkpoint file: Ag5m1.chk Charge = -1 Multiplicity = 1 Ag,0,0.0001204304,0.0000000453,0.000391715 Ag,0,-0.0008876342,0.0000002577,2.7311758391 Ag,0,2.5808678939,-0.0000006151,1.3796508276 Ag,0,2.5961527084,0.0000007514,-1.3497706978 Ag,0,0.030179349,-0.0000000269,-2.7302918889 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7308 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.9262 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.9261 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.7308 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.9141 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.7295 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.9138 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.4995 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 117.4912 calculate D2E/DX2 analytically ! ! A3 A(2,3,4) 117.9525 calculate D2E/DX2 analytically ! ! A4 A(3,4,5) 117.9599 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,-2,-1) 180.6095 calculate D2E/DX2 analytically ! ! A6 L(2,1,5,-1,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000120 0.000000 0.000392 2 47 0 -0.000888 0.000000 2.731176 3 47 0 2.580868 -0.000001 1.379651 4 47 0 2.596153 0.000001 -1.349771 5 47 0 0.030179 0.000000 -2.730292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 2.730784 0.000000 3 Ag 2.926194 2.914118 0.000000 4 Ag 2.926145 4.837225 2.729464 0.000000 5 Ag 2.730849 5.461556 4.837111 2.913770 0.000000 Symmetry turned off by external request. Stoichiometry Ag5(1-) Framework group C1[X(Ag5)] Deg. of freedom 9 Full point group C1 Rotational constants (GHZ): 0.5923964 0.2536235 0.1775912 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Initial guess read from the checkpoint file: Ag5m1.chk Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058265703 A.U. after 1 cycles Convg = 0.3497D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66824107D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 18 IRICut= 18 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 18 degrees of freedom in the 1st order CPHF. 17 vectors were produced by pass 0. AX will form 17 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 15 vectors were produced by pass 5. 11 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.19D-15 Conv= 1.00D-12. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 360.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46444 -3.45539 -3.45538 -3.45457 -3.45434 Alpha occ. eigenvalues -- -2.10540 -2.10251 -2.10151 -2.09601 -2.09579 Alpha occ. eigenvalues -- -2.09520 -2.09341 -2.09335 -2.09294 -2.09208 Alpha occ. eigenvalues -- -2.09186 -2.09185 -2.09136 -2.09124 -2.09107 Alpha occ. eigenvalues -- -0.22937 -0.22016 -0.21496 -0.20804 -0.20650 Alpha occ. eigenvalues -- -0.20325 -0.20115 -0.19457 -0.19281 -0.18553 Alpha occ. eigenvalues -- -0.18516 -0.18377 -0.18308 -0.17673 -0.17527 Alpha occ. eigenvalues -- -0.17376 -0.17281 -0.17172 -0.17085 -0.16830 Alpha occ. eigenvalues -- -0.16707 -0.16453 -0.16014 -0.15613 -0.15555 Alpha occ. eigenvalues -- -0.11706 -0.06010 -0.02414 Alpha virt. eigenvalues -- 0.04268 0.05120 0.07434 0.08960 0.09183 Alpha virt. eigenvalues -- 0.10439 0.10853 0.11844 0.12479 0.13379 Alpha virt. eigenvalues -- 0.13688 0.13751 0.14481 0.14594 0.15979 Alpha virt. eigenvalues -- 0.16183 0.17648 0.19408 0.19448 0.20600 Alpha virt. eigenvalues -- 0.20657 0.21473 0.22969 0.23816 0.26991 Alpha virt. eigenvalues -- 0.27220 0.29331 0.32153 0.34507 0.35447 Alpha virt. eigenvalues -- 0.37755 0.44740 0.58365 0.62214 0.63295 Alpha virt. eigenvalues -- 0.64640 0.68586 0.69051 0.71146 0.72237 Alpha virt. eigenvalues -- 0.76463 0.77003 0.77162 0.83345 0.84649 Alpha virt. eigenvalues -- 0.87538 0.90510 0.91153 0.92337 0.92409 Alpha virt. eigenvalues -- 0.93490 0.96774 0.97871 1.01176 1.02585 Alpha virt. eigenvalues -- 1.09147 1.10714 1.17142 1.45380 1.58597 Alpha virt. eigenvalues -- 1.86663 2.01933 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.666946 0.184249 0.070976 0.070965 0.184245 2 Ag 0.184249 18.853004 0.117577 0.043924 0.020272 3 Ag 0.070976 0.117577 18.784928 0.174897 0.043932 4 Ag 0.070965 0.043924 0.174897 18.784878 0.117570 5 Ag 0.184245 0.020272 0.043932 0.117570 18.853031 Mulliken atomic charges: 1 1 Ag -0.177381 2 Ag -0.219026 3 Ag -0.192310 4 Ag -0.192233 5 Ag -0.219050 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.177381 2 Ag -0.219026 3 Ag -0.192310 4 Ag -0.192233 5 Ag -0.219050 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.170195 2 Ag -0.361677 3 Ag -0.221605 4 Ag -0.224997 5 Ag -0.361916 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.170195 2 Ag -0.361677 3 Ag -0.221605 4 Ag -0.224997 5 Ag -0.361916 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2450.0910 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7389 Y= 0.0000 Z= -0.0288 Tot= 4.7390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.7725 YY= -109.5014 ZZ= -129.0986 XY= 0.0000 XZ= -0.0222 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9817 YY= 14.2894 ZZ= -5.3077 XY= 0.0000 XZ= -0.0222 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -413.9900 YYY= 0.0000 ZZZ= -2.0254 XYY= -113.5247 XXY= 0.0000 XXZ= -1.1299 XZZ= -111.5615 YZZ= 0.0000 YYZ= -0.6804 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2319.1128 YYYY= -177.2950 ZZZZ= -2822.3703 XXXY= 0.0000 XXXZ= 0.4914 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 2.1534 ZZZY= 0.0001 XXYY= -373.7403 XXZZ= -809.3634 YYZZ= -480.2376 XXYZ= 0.0000 YYXZ= 0.5733 ZZXY= 0.0000 N-N= 5.855465084777D+02 E-N=-2.751807739714D+03 KE= 2.698924823037D+02 Exact polarizability: 385.207 -0.022 186.263 -2.584 -0.074 510.090 Approx polarizability: 740.881 0.000 312.513 -2.526 0.0001189.851 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 4175. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000225 0.000000000 -0.000000033 2 47 0.000000015 -0.000000002 0.000000078 3 47 0.000000025 0.000000005 -0.000000040 4 47 0.000000032 -0.000000005 -0.000000081 5 47 -0.000000297 0.000000002 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000297 RMS 0.000000104 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.8997661494 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.062481784 A.U. after 12 cycles Convg = 0.8145D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.67328139D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 364.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46741 -3.45915 -3.45914 -3.45875 -3.45852 Alpha occ. eigenvalues -- -2.10843 -2.10557 -2.10443 -2.10014 -2.09965 Alpha occ. eigenvalues -- -2.09894 -2.09750 -2.09726 -2.09687 -2.09604 Alpha occ. eigenvalues -- -2.09566 -2.09565 -2.09552 -2.09530 -2.09526 Alpha occ. eigenvalues -- -0.23281 -0.22366 -0.21884 -0.21137 -0.21054 Alpha occ. eigenvalues -- -0.20706 -0.20485 -0.19857 -0.19665 -0.18930 Alpha occ. eigenvalues -- -0.18900 -0.18747 -0.18672 -0.18034 -0.17922 Alpha occ. eigenvalues -- -0.17728 -0.17692 -0.17563 -0.17480 -0.17217 Alpha occ. eigenvalues -- -0.17059 -0.16856 -0.16415 -0.15999 -0.15910 Alpha occ. eigenvalues -- -0.12082 -0.06359 -0.02808 Alpha virt. eigenvalues -- 0.03925 0.04683 0.07048 0.08459 0.08827 Alpha virt. eigenvalues -- 0.10180 0.10374 0.11394 0.12079 0.13006 Alpha virt. eigenvalues -- 0.13378 0.13381 0.13960 0.14274 0.15621 Alpha virt. eigenvalues -- 0.16047 0.17045 0.19094 0.19151 0.20237 Alpha virt. eigenvalues -- 0.20409 0.21164 0.22543 0.23362 0.26730 Alpha virt. eigenvalues -- 0.26755 0.29048 0.31793 0.34173 0.34972 Alpha virt. eigenvalues -- 0.37328 0.44531 0.57994 0.61842 0.62949 Alpha virt. eigenvalues -- 0.64226 0.68210 0.68686 0.70749 0.71868 Alpha virt. eigenvalues -- 0.76097 0.76680 0.76827 0.82987 0.84275 Alpha virt. eigenvalues -- 0.87116 0.90140 0.90797 0.91935 0.92113 Alpha virt. eigenvalues -- 0.92997 0.96413 0.97458 1.00839 1.02266 Alpha virt. eigenvalues -- 1.08747 1.10358 1.16773 1.44950 1.58215 Alpha virt. eigenvalues -- 1.86404 2.01484 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.647148 0.177192 0.081241 0.081294 0.177211 2 Ag 0.177192 18.844080 0.112920 0.045880 0.018419 3 Ag 0.081241 0.112920 18.803392 0.175788 0.045897 4 Ag 0.081294 0.045880 0.175788 18.803416 0.113057 5 Ag 0.177211 0.018419 0.045897 0.113057 18.844166 Mulliken atomic charges: 1 1 Ag -0.164087 2 Ag -0.198491 3 Ag -0.219237 4 Ag -0.219435 5 Ag -0.198750 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.164087 2 Ag -0.198491 3 Ag -0.219237 4 Ag -0.219435 5 Ag -0.198750 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.158913 2 Ag -0.338444 3 Ag -0.240510 4 Ag -0.240902 5 Ag -0.339056 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.158913 2 Ag -0.338444 3 Ag -0.240510 4 Ag -0.240902 5 Ag -0.339056 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2452.6787 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.6095 Y= 0.0000 Z= -0.0255 Tot= 6.6095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -137.7051 YY= -109.5478 ZZ= -127.6001 XY= 0.0000 XZ= -0.0487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7541 YY= 15.4032 ZZ= -2.6491 XY= 0.0000 XZ= -0.0487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -446.4456 YYY= 0.0000 ZZZ= -1.9855 XYY= -116.9575 XXY= 0.0000 XXZ= -1.1108 XZZ= -122.7360 YZZ= 0.0000 YYZ= -0.6751 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2460.7234 YYYY= -177.8785 ZZZZ= -2783.8340 XXXY= 0.0000 XXXZ= 0.2012 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 1.7071 ZZZY= 0.0001 XXYY= -383.3702 XXZZ= -826.5293 YYZZ= -477.7338 XXYZ= 0.0000 YYXZ= 0.5227 ZZXY= 0.0000 N-N= 5.858997661494D+02 E-N=-2.752161431286D+03 KE= 2.698929278643D+02 Exact polarizability: 394.327 0.000 186.209 -0.652 0.000 511.834 Approx polarizability: 749.196 0.000 312.662 -2.482 0.0001191.119 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000303194 0.000000000 0.000003940 2 47 0.000659347 -0.000000003 -0.000294668 3 47 0.000432198 0.000000005 0.000552418 4 47 0.000448912 -0.000000005 -0.000553189 5 47 0.000652463 0.000000002 0.000291498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659347 RMS 0.000376270 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.1932508060 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.055429214 A.U. after 12 cycles Convg = 0.3978D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66317191D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.72D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 365.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46211 -3.45229 -3.45228 -3.45110 -3.45088 Alpha occ. eigenvalues -- -2.10303 -2.10011 -2.09921 -2.09277 -2.09243 Alpha occ. eigenvalues -- -2.09211 -2.09016 -2.09013 -2.08961 -2.08880 Alpha occ. eigenvalues -- -2.08875 -2.08874 -2.08791 -2.08790 -2.08761 Alpha occ. eigenvalues -- -0.22660 -0.21733 -0.21179 -0.20536 -0.20320 Alpha occ. eigenvalues -- -0.20012 -0.19817 -0.19128 -0.18966 -0.18244 Alpha occ. eigenvalues -- -0.18200 -0.18075 -0.18011 -0.17378 -0.17203 Alpha occ. eigenvalues -- -0.17089 -0.16940 -0.16850 -0.16759 -0.16513 Alpha occ. eigenvalues -- -0.16422 -0.16121 -0.15683 -0.15295 -0.15266 Alpha occ. eigenvalues -- -0.11392 -0.05719 -0.02089 Alpha virt. eigenvalues -- 0.04542 0.05436 0.07733 0.09091 0.09436 Alpha virt. eigenvalues -- 0.10604 0.11337 0.12277 0.12285 0.13683 Alpha virt. eigenvalues -- 0.13993 0.14647 0.14665 0.15243 0.16283 Alpha virt. eigenvalues -- 0.16347 0.18266 0.19694 0.19847 0.20809 Alpha virt. eigenvalues -- 0.21200 0.21754 0.23405 0.24351 0.27187 Alpha virt. eigenvalues -- 0.27687 0.29576 0.32468 0.34802 0.35877 Alpha virt. eigenvalues -- 0.38147 0.44907 0.58689 0.62528 0.63583 Alpha virt. eigenvalues -- 0.64994 0.68906 0.69358 0.71485 0.72550 Alpha virt. eigenvalues -- 0.76774 0.77269 0.77441 0.83646 0.84966 Alpha virt. eigenvalues -- 0.87902 0.90824 0.91450 0.92661 0.92679 Alpha virt. eigenvalues -- 0.93938 0.97080 0.98232 1.01454 1.02857 Alpha virt. eigenvalues -- 1.09492 1.11014 1.17454 1.45772 1.58935 Alpha virt. eigenvalues -- 1.86873 2.02339 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.681627 0.188374 0.064522 0.064432 0.188383 2 Ag 0.188374 18.858263 0.126213 0.043963 0.021810 3 Ag 0.064522 0.126213 18.761526 0.171838 0.043900 4 Ag 0.064432 0.043963 0.171838 18.761425 0.126019 5 Ag 0.188383 0.021810 0.043900 0.126019 18.858250 Mulliken atomic charges: 1 1 Ag -0.187339 2 Ag -0.238623 3 Ag -0.167998 4 Ag -0.167678 5 Ag -0.238362 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.187339 2 Ag -0.238623 3 Ag -0.167998 4 Ag -0.167678 5 Ag -0.238362 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.182915 2 Ag -0.385055 3 Ag -0.207007 4 Ag -0.206484 5 Ag -0.384370 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.182915 2 Ag -0.385055 3 Ag -0.207007 4 Ag -0.206484 5 Ag -0.384370 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2448.1746 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8927 Y= 0.0000 Z= -0.0326 Tot= 2.8929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.5415 YY= -109.5463 ZZ= -130.7070 XY= 0.0000 XZ= 0.0061 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6099 YY= 13.3853 ZZ= -7.7754 XY= 0.0000 XZ= 0.0061 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -384.5588 YYY= 0.0000 ZZZ= -2.0829 XYY= -110.2711 XXY= 0.0000 XXZ= -1.1598 XZZ= -100.3407 YZZ= 0.0000 YYZ= -0.6880 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2203.5383 YYYY= -177.8666 ZZZZ= -2865.0961 XXXY= 0.0000 XXXZ= 0.8145 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 2.6249 ZZZY= 0.0001 XXYY= -366.5813 XXZZ= -797.3167 YYZZ= -483.5721 XXYZ= 0.0000 YYXZ= 0.6285 ZZXY= 0.0000 N-N= 5.851932508060D+02 E-N=-2.751393905620D+03 KE= 2.698938202297D+02 Exact polarizability: 384.082 0.000 187.169 -0.873 0.000 526.166 Approx polarizability: 742.611 0.000 313.018 -2.648 0.0001194.929 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000350602 0.000000000 -0.000004355 2 47 -0.000681779 -0.000000002 0.000291520 3 47 -0.000434864 0.000000005 -0.000453209 4 47 -0.000448868 -0.000000005 0.000453175 5 47 -0.000674818 0.000000002 -0.000287131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681779 RMS 0.000366235 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.5465085057 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058598335 A.U. after 10 cycles Convg = 0.4493D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66765321D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 3.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 363.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46458 -3.45552 -3.45551 -3.45471 -3.45448 Alpha occ. eigenvalues -- -2.10554 -2.10265 -2.10164 -2.09615 -2.09593 Alpha occ. eigenvalues -- -2.09533 -2.09355 -2.09349 -2.09308 -2.09222 Alpha occ. eigenvalues -- -2.09199 -2.09199 -2.09150 -2.09139 -2.09121 Alpha occ. eigenvalues -- -0.22951 -0.22030 -0.21510 -0.20817 -0.20665 Alpha occ. eigenvalues -- -0.20338 -0.20129 -0.19471 -0.19295 -0.18566 Alpha occ. eigenvalues -- -0.18530 -0.18391 -0.18322 -0.17687 -0.17541 Alpha occ. eigenvalues -- -0.17389 -0.17295 -0.17186 -0.17099 -0.16844 Alpha occ. eigenvalues -- -0.16721 -0.16467 -0.16028 -0.15627 -0.15569 Alpha occ. eigenvalues -- -0.11719 -0.06023 -0.02428 Alpha virt. eigenvalues -- 0.04248 0.05100 0.07425 0.08957 0.09088 Alpha virt. eigenvalues -- 0.10468 0.10759 0.11867 0.12476 0.13274 Alpha virt. eigenvalues -- 0.13583 0.13710 0.14585 0.14751 0.15974 Alpha virt. eigenvalues -- 0.16180 0.17645 0.19386 0.19462 0.20569 Alpha virt. eigenvalues -- 0.20650 0.21543 0.22975 0.23814 0.26990 Alpha virt. eigenvalues -- 0.27219 0.29326 0.32150 0.34501 0.35442 Alpha virt. eigenvalues -- 0.37746 0.44733 0.58358 0.62203 0.63284 Alpha virt. eigenvalues -- 0.64629 0.68575 0.69040 0.71134 0.72226 Alpha virt. eigenvalues -- 0.76452 0.76992 0.77152 0.83334 0.84639 Alpha virt. eigenvalues -- 0.87527 0.90499 0.91144 0.92326 0.92403 Alpha virt. eigenvalues -- 0.93481 0.96762 0.97862 1.01165 1.02576 Alpha virt. eigenvalues -- 1.09136 1.10703 1.17130 1.45372 1.58589 Alpha virt. eigenvalues -- 1.86653 2.01924 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.668567 0.185563 0.071443 0.071432 0.185559 2 Ag 0.185563 18.850164 0.117050 0.043860 0.020652 3 Ag 0.071443 0.117050 18.784041 0.175051 0.043868 4 Ag 0.071432 0.043860 0.175051 18.783992 0.117043 5 Ag 0.185559 0.020652 0.043868 0.117043 18.850192 Mulliken atomic charges: 1 1 Ag -0.182564 2 Ag -0.217289 3 Ag -0.191454 4 Ag -0.191379 5 Ag -0.217314 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.182564 2 Ag -0.217289 3 Ag -0.191454 4 Ag -0.191379 5 Ag -0.217314 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.173414 2 Ag -0.362854 3 Ag -0.223889 4 Ag -0.223824 5 Ag -0.362847 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.173414 2 Ag -0.362854 3 Ag -0.223889 4 Ag -0.223824 5 Ag -0.362847 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2450.1926 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7377 Y= -0.8951 Z= -0.0288 Tot= 4.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.8162 YY= -109.5641 ZZ= -129.1288 XY= -0.8549 XZ= -0.0223 YZ= -0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9798 YY= 14.2722 ZZ= -5.2924 XY= -0.8549 XZ= -0.0223 YZ= -0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -414.1407 YYY= -4.4467 ZZZ= -2.0252 XYY= -113.5805 XXY= -4.8651 XXZ= -1.1308 XZZ= -111.5555 YZZ= -5.8333 YYZ= -0.6807 XYZ= 0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2320.7206 YYYY= -178.1548 ZZZZ= -2823.6086 XXXY= -14.5041 XXXZ= 0.4877 YYYX= -4.2499 YYYZ= -0.0259 ZZZX= 2.1550 ZZZY= -0.0438 XXYY= -374.2518 XXZZ= -809.6810 YYZZ= -480.7740 XXYZ= -0.0594 YYXZ= 0.5734 ZZXY= -2.1984 N-N= 5.855465085057D+02 E-N=-2.751795864762D+03 KE= 2.698929785241D+02 Exact polarizability: 386.198 -0.490 186.569 -0.741 -0.003 517.337 Approx polarizability: 741.438 -1.048 312.976 -2.528 -0.0061190.889 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000532 0.000394033 -0.000000028 2 47 -0.000002887 0.000390016 0.000012820 3 47 0.000002635 0.000357866 0.000011274 4 47 0.000002778 0.000357825 -0.000011364 5 47 -0.000003058 0.000389988 -0.000012703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394033 RMS 0.000218508 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.5465084497 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.058598334 A.U. after 10 cycles Convg = 0.4453D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66765321D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 363.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46458 -3.45552 -3.45551 -3.45471 -3.45448 Alpha occ. eigenvalues -- -2.10554 -2.10265 -2.10164 -2.09615 -2.09593 Alpha occ. eigenvalues -- -2.09533 -2.09355 -2.09349 -2.09308 -2.09222 Alpha occ. eigenvalues -- -2.09199 -2.09199 -2.09150 -2.09139 -2.09121 Alpha occ. eigenvalues -- -0.22951 -0.22030 -0.21510 -0.20817 -0.20665 Alpha occ. eigenvalues -- -0.20338 -0.20129 -0.19471 -0.19295 -0.18566 Alpha occ. eigenvalues -- -0.18530 -0.18391 -0.18322 -0.17687 -0.17541 Alpha occ. eigenvalues -- -0.17389 -0.17295 -0.17186 -0.17099 -0.16844 Alpha occ. eigenvalues -- -0.16721 -0.16467 -0.16028 -0.15627 -0.15569 Alpha occ. eigenvalues -- -0.11719 -0.06023 -0.02428 Alpha virt. eigenvalues -- 0.04248 0.05100 0.07425 0.08957 0.09088 Alpha virt. eigenvalues -- 0.10468 0.10759 0.11867 0.12476 0.13274 Alpha virt. eigenvalues -- 0.13583 0.13710 0.14585 0.14751 0.15974 Alpha virt. eigenvalues -- 0.16180 0.17645 0.19386 0.19462 0.20569 Alpha virt. eigenvalues -- 0.20650 0.21543 0.22975 0.23814 0.26990 Alpha virt. eigenvalues -- 0.27219 0.29326 0.32150 0.34501 0.35442 Alpha virt. eigenvalues -- 0.37746 0.44733 0.58358 0.62203 0.63284 Alpha virt. eigenvalues -- 0.64629 0.68575 0.69040 0.71134 0.72226 Alpha virt. eigenvalues -- 0.76452 0.76992 0.77152 0.83334 0.84639 Alpha virt. eigenvalues -- 0.87527 0.90499 0.91144 0.92326 0.92403 Alpha virt. eigenvalues -- 0.93481 0.96762 0.97862 1.01165 1.02576 Alpha virt. eigenvalues -- 1.09136 1.10703 1.17130 1.45372 1.58589 Alpha virt. eigenvalues -- 1.86653 2.01924 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.668567 0.185563 0.071443 0.071432 0.185559 2 Ag 0.185563 18.850164 0.117050 0.043860 0.020652 3 Ag 0.071443 0.117050 18.784041 0.175051 0.043868 4 Ag 0.071432 0.043860 0.175051 18.783992 0.117043 5 Ag 0.185559 0.020652 0.043868 0.117043 18.850192 Mulliken atomic charges: 1 1 Ag -0.182564 2 Ag -0.217289 3 Ag -0.191454 4 Ag -0.191379 5 Ag -0.217314 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.182564 2 Ag -0.217289 3 Ag -0.191454 4 Ag -0.191379 5 Ag -0.217314 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.173414 2 Ag -0.362853 3 Ag -0.223889 4 Ag -0.223824 5 Ag -0.362847 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.173414 2 Ag -0.362853 3 Ag -0.223889 4 Ag -0.223824 5 Ag -0.362847 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2450.1926 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7377 Y= 0.8951 Z= -0.0288 Tot= 4.8216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.8162 YY= -109.5641 ZZ= -129.1288 XY= 0.8549 XZ= -0.0223 YZ= 0.0052 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9798 YY= 14.2722 ZZ= -5.2924 XY= 0.8549 XZ= -0.0223 YZ= 0.0052 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -414.1407 YYY= 4.4467 ZZZ= -2.0252 XYY= -113.5805 XXY= 4.8651 XXZ= -1.1308 XZZ= -111.5555 YZZ= 5.8333 YYZ= -0.6807 XYZ= -0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2320.7206 YYYY= -178.1548 ZZZZ= -2823.6086 XXXY= 14.5041 XXXZ= 0.4877 YYYX= 4.2499 YYYZ= 0.0260 ZZZX= 2.1550 ZZZY= 0.0439 XXYY= -374.2518 XXZZ= -809.6810 YYZZ= -480.7740 XXYZ= 0.0595 YYXZ= 0.5734 ZZXY= 2.1984 N-N= 5.855465084497D+02 E-N=-2.751795864715D+03 KE= 2.698929785238D+02 Exact polarizability: 386.198 0.490 186.569 -0.741 0.003 517.337 Approx polarizability: 741.438 1.048 312.976 -2.528 0.0061190.889 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000532 -0.000394032 -0.000000027 2 47 -0.000002887 -0.000390020 0.000012820 3 47 0.000002635 -0.000357857 0.000011275 4 47 0.000002778 -0.000357834 -0.000011364 5 47 -0.000003058 -0.000389983 -0.000012703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394032 RMS 0.000218508 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.5486224056 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.059210855 A.U. after 11 cycles Convg = 0.7762D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66076175D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 365.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46486 -3.45620 -3.45563 -3.45538 -3.45417 Alpha occ. eigenvalues -- -2.10582 -2.10294 -2.10192 -2.09659 -2.09640 Alpha occ. eigenvalues -- -2.09547 -2.09408 -2.09380 -2.09316 -2.09265 Alpha occ. eigenvalues -- -2.09251 -2.09251 -2.09188 -2.09144 -2.09083 Alpha occ. eigenvalues -- -0.22980 -0.22059 -0.21540 -0.20846 -0.20697 Alpha occ. eigenvalues -- -0.20368 -0.20159 -0.19503 -0.19323 -0.18595 Alpha occ. eigenvalues -- -0.18561 -0.18418 -0.18351 -0.17718 -0.17571 Alpha occ. eigenvalues -- -0.17418 -0.17332 -0.17204 -0.17131 -0.16867 Alpha occ. eigenvalues -- -0.16747 -0.16495 -0.16057 -0.15657 -0.15594 Alpha occ. eigenvalues -- -0.11747 -0.06049 -0.02454 Alpha virt. eigenvalues -- 0.04153 0.05071 0.07350 0.08811 0.09040 Alpha virt. eigenvalues -- 0.10352 0.10688 0.11786 0.12352 0.13396 Alpha virt. eigenvalues -- 0.13646 0.13927 0.14454 0.14699 0.15944 Alpha virt. eigenvalues -- 0.16297 0.17734 0.19403 0.19406 0.20639 Alpha virt. eigenvalues -- 0.20732 0.21478 0.22952 0.23809 0.26955 Alpha virt. eigenvalues -- 0.27233 0.29318 0.32119 0.34469 0.35424 Alpha virt. eigenvalues -- 0.37728 0.44715 0.58337 0.62174 0.63258 Alpha virt. eigenvalues -- 0.64602 0.68548 0.69014 0.71109 0.72202 Alpha virt. eigenvalues -- 0.76426 0.76969 0.77130 0.83309 0.84613 Alpha virt. eigenvalues -- 0.87501 0.90470 0.91111 0.92298 0.92382 Alpha virt. eigenvalues -- 0.93461 0.96743 0.97836 1.01139 1.02554 Alpha virt. eigenvalues -- 1.09108 1.10677 1.17104 1.45348 1.58572 Alpha virt. eigenvalues -- 1.86633 2.01909 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.673705 0.184748 0.077417 0.065108 0.183677 2 Ag 0.184748 18.854525 0.130950 0.049794 0.019266 3 Ag 0.077417 0.130950 18.789120 0.171710 0.042373 4 Ag 0.065108 0.049794 0.171710 18.779781 0.103107 5 Ag 0.183677 0.019266 0.042373 0.103107 18.846572 Mulliken atomic charges: 1 1 Ag -0.184655 2 Ag -0.239282 3 Ag -0.211569 4 Ag -0.169499 5 Ag -0.194994 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.184655 2 Ag -0.239282 3 Ag -0.211569 4 Ag -0.169499 5 Ag -0.194994 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.175050 2 Ag -0.420178 3 Ag -0.265198 4 Ag -0.184585 5 Ag -0.305089 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.175050 2 Ag -0.420178 3 Ag -0.265198 4 Ag -0.184585 5 Ag -0.305089 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2450.5716 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7179 Y= 0.0000 Z= -2.5184 Tot= 5.3480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.8327 YY= -109.5427 ZZ= -129.6435 XY= 0.0000 XZ= -1.4520 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8264 YY= 14.4636 ZZ= -5.6372 XY= 0.0000 XZ= -1.4520 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -413.9497 YYY= 0.0000 ZZZ= -44.0515 XYY= -113.5142 XXY= 0.0000 XXZ= -14.1785 XZZ= -111.4244 YZZ= 0.0000 YYZ= -5.1605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2321.1781 YYYY= -177.8378 ZZZZ= -2842.2032 XXXY= 0.0000 XXXZ= -32.1573 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -3.6301 ZZZY= 0.0001 XXYY= -374.1488 XXZZ= -812.8984 YYZZ= -481.9897 XXYZ= 0.0000 YYXZ= -1.6471 ZZXY= 0.0000 N-N= 5.855486224056D+02 E-N=-2.751774507488D+03 KE= 2.698935769478D+02 Exact polarizability: 388.429 0.000 187.146 -8.115 0.000 522.200 Approx polarizability: 744.200 0.000 313.335 -12.619 0.0001197.799 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000045291 0.000000000 -0.001045100 2 47 -0.000329658 -0.000000002 0.001095726 3 47 0.000850418 0.000000004 0.000532608 4 47 -0.000884779 -0.000000005 0.000404961 5 47 0.000318728 0.000000002 0.000901531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095726 RMS 0.000592826 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 110 basis functions, 250 primitive gaussians, 120 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 585.5465084777 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. The nuclear repulsion energy is now 585.5443945498 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. SCF Done: E(RB+HF-LYP) = -729.059168200 A.U. after 11 cycles Convg = 0.8179D-08 -V/T = 3.7013 S**2 = 0.0000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 110 NOA= 48 NOB= 48 NVA= 62 NVB= 62 **** Warning!!: The smallest alpha delta epsilon is 0.66069896D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 820 NPrTT= 4175 LenC2= 821 LenP2D= 3857. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 365.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -3.46483 -3.45616 -3.45558 -3.45533 -3.45413 Alpha occ. eigenvalues -- -2.10579 -2.10290 -2.10189 -2.09654 -2.09636 Alpha occ. eigenvalues -- -2.09542 -2.09403 -2.09376 -2.09312 -2.09261 Alpha occ. eigenvalues -- -2.09247 -2.09245 -2.09183 -2.09140 -2.09079 Alpha occ. eigenvalues -- -0.22976 -0.22055 -0.21536 -0.20843 -0.20692 Alpha occ. eigenvalues -- -0.20364 -0.20155 -0.19499 -0.19319 -0.18591 Alpha occ. eigenvalues -- -0.18557 -0.18414 -0.18347 -0.17714 -0.17567 Alpha occ. eigenvalues -- -0.17414 -0.17327 -0.17200 -0.17127 -0.16863 Alpha occ. eigenvalues -- -0.16743 -0.16490 -0.16052 -0.15653 -0.15590 Alpha occ. eigenvalues -- -0.11743 -0.06045 -0.02450 Alpha virt. eigenvalues -- 0.04157 0.05075 0.07354 0.08814 0.09044 Alpha virt. eigenvalues -- 0.10355 0.10695 0.11792 0.12352 0.13401 Alpha virt. eigenvalues -- 0.13649 0.13934 0.14458 0.14705 0.15947 Alpha virt. eigenvalues -- 0.16301 0.17740 0.19407 0.19409 0.20642 Alpha virt. eigenvalues -- 0.20738 0.21482 0.22957 0.23815 0.26958 Alpha virt. eigenvalues -- 0.27238 0.29321 0.32123 0.34472 0.35429 Alpha virt. eigenvalues -- 0.37733 0.44718 0.58341 0.62178 0.63262 Alpha virt. eigenvalues -- 0.64606 0.68552 0.69018 0.71114 0.72206 Alpha virt. eigenvalues -- 0.76430 0.76973 0.77133 0.83313 0.84617 Alpha virt. eigenvalues -- 0.87506 0.90474 0.91115 0.92303 0.92386 Alpha virt. eigenvalues -- 0.93466 0.96747 0.97840 1.01142 1.02558 Alpha virt. eigenvalues -- 1.09112 1.10681 1.17109 1.45353 1.58577 Alpha virt. eigenvalues -- 1.86636 2.01914 Condensed to atoms (all electrons): 1 2 3 4 5 1 Ag 18.673905 0.183763 0.065014 0.077312 0.184789 2 Ag 0.183763 18.846636 0.103172 0.042325 0.019282 3 Ag 0.065014 0.103172 18.779596 0.171686 0.049827 4 Ag 0.077312 0.042325 0.171686 18.788815 0.131041 5 Ag 0.184789 0.019282 0.049827 0.131041 18.854625 Mulliken atomic charges: 1 1 Ag -0.184784 2 Ag -0.195178 3 Ag -0.169295 4 Ag -0.211179 5 Ag -0.239564 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.184784 2 Ag -0.195178 3 Ag -0.169295 4 Ag -0.211179 5 Ag -0.239564 Sum of Mulliken charges= -1.00000 APT atomic charges: 1 1 Ag 0.175186 2 Ag -0.305324 3 Ag -0.184457 4 Ag -0.264940 5 Ag -0.420465 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.175186 2 Ag -0.305324 3 Ag -0.184457 4 Ag -0.264940 5 Ag -0.420465 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 2450.5436 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7250 Y= 0.0000 Z= 2.4614 Tot= 5.3277 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.8128 YY= -109.5427 ZZ= -129.6257 XY= 0.0000 XZ= 1.4081 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8191 YY= 14.4510 ZZ= -5.6320 XY= 0.0000 XZ= 1.4081 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -414.0403 YYY= 0.0000 ZZZ= 40.0229 XYY= -113.5268 XXY= 0.0000 XXZ= 11.9092 XZZ= -111.4746 YZZ= 0.0000 YYZ= 3.8012 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2321.1909 YYYY= -177.8384 ZZZZ= -2842.3080 XXXY= 0.0000 XXXZ= 33.1294 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 7.9668 ZZZY= 0.0001 XXYY= -374.1036 XXZZ= -812.1035 YYZZ= -481.9680 XXYZ= 0.0000 YYXZ= 2.7949 ZZXY= 0.0000 N-N= 5.855443945498D+02 E-N=-2.751769929383D+03 KE= 2.698935824298D+02 Exact polarizability: 388.205 0.000 187.152 6.660 0.000 522.460 Approx polarizability: 743.944 0.000 313.337 7.612 0.0001198.073 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000036975 0.000000000 0.001046146 2 47 0.000322086 -0.000000003 -0.000895110 3 47 -0.000884298 0.000000005 -0.000420648 4 47 0.000850688 -0.000000004 -0.000516984 5 47 -0.000325451 0.000000002 -0.001103130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103130 RMS 0.000592927 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 1 EMax= 1.60D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 1.16D-02 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 8.29D+00 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 1.17D+02 Final packed hyperpolarizability: K= 1 block: 1 1 0.271072D+04 K= 2 block: 1 2 1 -0.155922D-03 2 -0.257445D+03 0.728410D-04 K= 3 block: 1 2 3 1 0.587241D+02 2 -0.321532D-02 -0.148582D+01 3 -0.387024D+04 0.171482D-03 -0.687145D+02 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 13 EMax= 1.26D-01 Full mass-weighted force constant matrix: Low frequencies --- -4.3228 0.0001 0.0001 0.0002 1.0296 3.3911 Low frequencies --- 27.7517 31.7045 50.9572 Diagonal vibrational polarizability: 15.6237279 0.0012370 22.7161332 Diagonal vibrational hyperpolarizability: 500.5042051 0.0078108 -6.1132421 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.7487 31.7018 50.9572 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.0485 0.0633 0.1636 IR Inten -- 0.0000 0.0000 1.0888 Raman Activ -- 0.3280 0.0145 6.8673 Depolar (P) -- 0.7500 0.7500 0.0930 Depolar (U) -- 0.8571 0.8571 0.1701 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.81 0.00 0.00 0.00 0.00 0.73 0.00 0.00 2 47 0.00 -0.41 0.00 0.00 0.31 0.00 -0.46 0.00 -0.05 3 47 0.00 0.01 0.00 0.00 -0.63 0.00 0.10 0.00 0.09 4 47 0.00 0.00 0.00 0.00 0.63 0.00 0.10 0.00 -0.09 5 47 0.00 -0.41 0.00 0.00 -0.32 0.00 -0.46 0.00 0.05 4 5 6 A A A Frequencies -- 65.1852 71.4273 85.2384 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.2676 0.3213 0.4576 IR Inten -- 1.2844 1.1755 0.4775 Raman Activ -- 15.7845 0.6049 50.5866 Depolar (P) -- 0.7500 0.7500 0.2504 Depolar (U) -- 0.8571 0.8571 0.4005 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 -0.18 0.00 0.00 -0.30 0.40 0.00 0.00 2 47 0.12 0.00 -0.29 0.45 0.00 -0.10 0.19 0.00 0.47 3 47 0.48 0.00 0.39 -0.43 0.00 0.25 -0.39 0.00 0.06 4 47 -0.49 0.00 0.38 0.42 0.00 0.25 -0.39 0.00 -0.07 5 47 -0.12 0.00 -0.30 -0.45 0.00 -0.10 0.19 0.00 -0.47 7 8 9 A A A Frequencies -- 113.2041 143.0229 169.3407 Red. masses -- 106.9051 106.9051 106.9051 Frc consts -- 0.8072 1.2884 1.8062 IR Inten -- 0.1469 1.7186 8.9330 Raman Activ -- 16.8150 31.1056 7.0055 Depolar (P) -- 0.3185 0.0647 0.7500 Depolar (U) -- 0.4831 0.1216 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 -0.29 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.80 2 47 -0.22 0.00 0.52 0.02 0.00 0.01 0.07 0.00 -0.40 3 47 0.36 0.00 -0.06 0.05 0.00 0.70 -0.12 0.00 0.00 4 47 0.36 0.00 0.06 0.06 0.00 -0.70 0.12 0.00 0.01 5 47 -0.21 0.00 -0.53 0.02 0.00 -0.01 -0.06 0.00 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Molecular mass: 534.52545 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 3046.509457115.82691********** X -0.00570 0.99998 0.00000 Y 0.00000 0.00000 1.00000 Z 0.99998 0.00570 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02843 0.01217 0.00852 Rotational constants (GHZ): 0.59240 0.25362 0.17759 Zero-point vibrational energy 4532.8 (Joules/Mol) 1.08337 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.92 45.61 73.32 93.79 102.77 (Kelvin) 122.64 162.88 205.78 243.64 Zero-point correction= 0.001726 (Hartree/Particle) Thermal correction to Energy= 0.011481 Thermal correction to Enthalpy= 0.012425 Thermal correction to Gibbs Free Energy= -0.042474 Sum of electronic and zero-point Energies= -729.056539 Sum of electronic and thermal Energies= -729.046785 Sum of electronic and thermal Enthalpies= -729.045840 Sum of electronic and thermal Free Energies= -729.100740 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.205 23.533 115.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.715 Rotational 0.889 2.981 33.754 Vibrational 5.427 17.572 37.077 Vibration 1 0.593 1.984 5.984 Vibration 2 0.594 1.983 5.720 Vibration 3 0.595 1.977 4.780 Vibration 4 0.597 1.971 4.294 Vibration 5 0.598 1.968 4.114 Vibration 6 0.601 1.959 3.766 Vibration 7 0.607 1.939 3.213 Vibration 8 0.616 1.910 2.763 Vibration 9 0.625 1.880 2.443 Q Log10(Q) Ln(Q) Total Bot 0.344117D+20 19.536706 44.984928 Total V=0 0.214200D+21 20.330819 46.813440 Vib (Bot) 0.133334D+05 4.124941 9.498028 Vib (Bot) 1 0.746234D+01 0.872875 2.009869 Vib (Bot) 2 0.653031D+01 0.814934 1.876455 Vib (Bot) 3 0.405642D+01 0.608143 1.400300 Vib (Bot) 4 0.316595D+01 0.500504 1.152453 Vib (Bot) 5 0.288689D+01 0.460430 1.060179 Vib (Bot) 6 0.241407D+01 0.382749 0.881313 Vib (Bot) 7 0.180798D+01 0.257193 0.592208 Vib (Bot) 8 0.142053D+01 0.152451 0.351030 Vib (Bot) 9 0.119032D+01 0.075663 0.174220 Vib (V=0) 0.829953D+05 4.919054 11.326540 Vib (V=0) 1 0.797907D+01 0.901952 2.076822 Vib (V=0) 2 0.704943D+01 0.848154 1.952947 Vib (V=0) 3 0.458712D+01 0.661540 1.523252 Vib (V=0) 4 0.370519D+01 0.568810 1.309734 Vib (V=0) 5 0.342987D+01 0.535277 1.232521 Vib (V=0) 6 0.296530D+01 0.472069 1.086979 Vib (V=0) 7 0.237584D+01 0.375817 0.865352 Vib (V=0) 8 0.200596D+01 0.302322 0.696121 Vib (V=0) 9 0.179107D+01 0.253112 0.582812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485744D+09 8.686408 20.001193 Rotational 0.531321D+07 6.725357 15.485707 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000000225 0.000000000 -0.000000033 2 47 0.000000015 -0.000000002 0.000000078 3 47 0.000000025 0.000000005 -0.000000040 4 47 0.000000032 -0.000000005 -0.000000081 5 47 -0.000000297 0.000000002 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000297 RMS 0.000000104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000152 RMS 0.000000079 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03308 R2 0.00143 0.01068 R3 -0.00134 -0.00130 0.01067 R4 0.00124 -0.00135 0.00144 0.03304 R5 0.00415 0.00090 0.00293 -0.00141 0.01220 R6 0.00310 0.00425 0.00424 0.00310 -0.00178 R7 -0.00141 0.00295 0.00089 0.00417 0.00056 A1 -0.00200 -0.00129 0.00091 0.00036 0.00141 A2 0.00036 0.00092 -0.00129 -0.00199 -0.00082 A3 0.00546 -0.00287 0.00164 0.00068 0.00032 A4 0.00068 0.00164 -0.00286 0.00545 -0.00061 A5 0.00227 0.00035 0.00036 0.00226 -0.00131 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 0.03106 R7 -0.00179 0.01224 A1 0.00431 -0.00083 0.00159 A2 0.00431 0.00141 0.00059 0.00159 A3 -0.00238 -0.00061 -0.00050 -0.00077 0.00232 A4 -0.00237 0.00033 -0.00077 -0.00050 -0.00055 A5 -0.00308 -0.00131 -0.00126 -0.00126 0.00091 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 D1 A4 0.00232 A5 0.00090 0.00182 A6 0.00000 0.00000 0.01383 D1 0.00000 0.00000 -0.00001 0.00961 Eigenvalues --- 0.00711 0.00941 0.00961 0.01383 0.01526 Eigenvalues --- 0.01569 0.03269 0.03422 0.038221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 22.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16043 0.00000 0.00000 0.00000 0.00000 5.16044 R2 5.52971 0.00000 0.00000 -0.00002 -0.00002 5.52969 R3 5.52961 0.00000 0.00000 -0.00001 -0.00001 5.52960 R4 5.16056 0.00000 0.00000 0.00000 0.00000 5.16055 R5 5.50688 0.00000 0.00000 0.00001 0.00001 5.50689 R6 5.15794 0.00000 0.00000 0.00000 0.00000 5.15794 R7 5.50623 0.00000 0.00000 0.00002 0.00002 5.50625 A1 2.05075 0.00000 0.00000 0.00001 0.00001 2.05076 A2 2.05061 0.00000 0.00000 0.00001 0.00001 2.05062 A3 2.05866 0.00000 0.00000 0.00000 0.00000 2.05866 A4 2.05879 0.00000 0.00000 0.00000 0.00000 2.05878 A5 3.15223 0.00000 0.00000 -0.00001 -0.00001 3.15222 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.778937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M09\Freq\RB3LYP\LANL2DZ\Ag5(1-)\VNAMENSKIY\15-Jan-2008\0\\#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Ag5 -1 \\-1,1\Ag,0.0001204304,0.0000000453,0.000391715\Ag,-0.0008876342,0.000 0002577,2.7311758391\Ag,2.5808678939,-0.0000006151,1.3796508276\Ag,2.5 961527084,0.0000007514,-1.3497706978\Ag,0.030179349,-0.0000000269,-2.7 302918889\\Version=IA32L-G03RevD.01\HF=-729.0582657\RMSD=3.497e-09\RMS F=1.039e-07\ZeroPoint=0.0017265\Thermal=0.0114811\Dipole=0.1033131,0., 0.0004459\DipoleDeriv=0.1729836,0.0000168,-0.0067002,0.0000154,-0.2087 416,0.0000568,-0.0041118,-0.0000899,0.5463438,-0.3546867,-0.000025,0.1 744639,0.0000228,-0.2063056,0.0000895,0.1559944,0.0000604,-0.5240399,- 0.2284322,0.0000479,-0.4544595,-0.0000497,-0.1894351,-0.0002008,-0.264 6681,0.0000024,-0.2469467,-0.2389612,-0.0000674,0.4570402,-0.0000618,- 0.1893641,-0.0002255,0.2655368,-0.0000051,-0.2466666,-0.3509035,0.0000 277,-0.1703444,0.0000733,-0.2061536,0.00028,-0.1527513,0.0000322,-0.52 86906\Polar=385.2066474,-0.0215588,186.2634106,-2.5840105,-0.0737758,5 10.089529\PolarDeriv=13.2483585,-0.000001,0.1850515,-0.1444579,0.00000 28,23.1195326,0.0000068,-10.0500087,-0.0000012,-0.0000005,-0.0571132,0 .0000018,-0.1050975,-0.0000072,0.0002376,15.8741087,-0.0000006,0.30732 55,-6.2924017,0.0000031,-1.6291025,9.6260485,0.0000023,-2.0213003,0.00 00133,-15.6524713,0.000009,-0.0000074,25.2755696,-0.0000112,-0.9092667 ,0.0000032,7.1309807,-15.064497,0.0000057,56.3028209,-0.8079214,-0.000 0074,1.4600305,19.1580385,-0.0000037,-9.713242,-0.0000294,20.458806,-0 .0000229,0.0000077,13.5595634,-0.0000044,27.8479616,-0.0000002,6.33236 27,6.9463479,-0.0000072,31.4408267,-0.0599245,0.0000079,1.5318111,-19. 1291959,-0.0000033,-9.7860537,-0.0000068,20.6090283,0.0000209,0.000008 7,-13.3255604,-0.0000043,-28.0083346,0.0000009,-6.3157955,6.7660441,0. 0000069,-31.3954613,-6.0881108,-0.0000026,-1.5477906,-9.5104333,0.0000 019,-1.5989366,0.0000161,-15.3653541,-0.0000058,-0.0000085,-25.4524593 ,0.0000181,1.1747372,0.0000033,-7.1477855,-14.5220037,-0.0000048,-56.6 555118\HyperPolar=2710.7216026,-0.0001559,-257.4451544,0.0000728,58.72 40969,-0.0032153,-1.4858153,-3870.2439059,0.0001715,-68.7144532\PG=C01 [X(Ag5)]\NImag=0\\0.01672160,0.00000001,0.00208675,-0.00032556,-0.000 00007,0.07623764,0.00175932,-0.00000004,0.00288531,0.01070496,0.000000 02,-0.00104506,-0.00000011,-0.00000011,0.00089820,-0.00260446,0.000000 04,-0.03590989,-0.00761157,0.00000009,0.04142146,-0.01002422,0.0000000 6,-0.00995053,-0.01056651,0.00000013,0.00836429,0.02119172,0.00000003, 0.00000075,0.00000022,0.00000013,-0.00075839,-0.00000007,-0.00000023,0 .00162080,-0.00652661,0.,-0.00232893,0.00485895,0.,-0.00302750,0.00226 507,-0.00000005,0.04436793,-0.01021801,-0.00000005,0.00984700,-0.00290 755,-0.00000006,0.00033960,0.00228507,0.00000015,0.00077216,0.02126295 ,0.,-0.00000039,0.00000026,0.00000009,0.00081085,-0.00000012,-0.000000 19,-0.00167403,-0.00000003,0.00000019,0.00163718,0.00642288,0.,-0.0021 2001,0.00136472,-0.00000002,-0.00234597,-0.00033253,0.00000006,-0.0366 4953,-0.00245856,0.00000002,0.04432141,0.00176130,0.00000002,-0.002456 22,0.00100977,0.00000002,0.00151213,-0.00288607,-0.00000008,-0.0013695 7,-0.01042246,-0.00000009,-0.00499651,0.01053746,-0.00000007,-0.001042 05,-0.00000030,-0.00000006,0.00009441,0.00000006,0.00000024,0.00081087 ,0.00000007,-0.00000023,-0.00077361,-0.00000005,0.00000012,0.00091038, 0.00303375,0.00000003,-0.03587881,-0.00149742,0.00000004,-0.00013810,- 0.00034630,-0.00000016,-0.00236197,-0.00850020,-0.00000013,-0.00320590 ,0.00731017,0.00000022,0.04158477\\-0.00000023,0.,0.00000003,-0.000000 01,0.,-0.00000008,-0.00000003,0.,0.00000004,-0.00000003,0.,0.00000008, 0.00000030,0.,-0.00000008\\\@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 2 hours 22 minutes 47.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Jan 15 17:09:26 2008.